CID 25078085

5[r-.psi.(ch2n)pk]-tasp

Structural Information

Molecular Formula
C114H223N45O17S
SMILES
C1C[C@H](N(C1)C[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C[C@H](CCCN=C(N)N)N)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C[C@H](CCCN=C(N)N)N)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C[C@H](CCCN=C(N)N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C114H223N45O17S/c115-48-10-1-34-79(150-104(170)89-43-24-62-155(89)68-74(120)29-19-57-139-110(125)126)95(161)135-53-15-6-39-83(99(165)144-67-94(160)145-88(73-177)109(175)176)146-100(166)84(40-7-16-54-136-96(162)80(35-2-11-49-116)151-105(171)90-44-25-63-156(90)69-75(121)30-20-58-140-111(127)128)147-101(167)85(41-8-17-55-137-97(163)81(36-3-12-50-117)152-106(172)91-45-26-64-157(91)70-76(122)31-21-59-141-112(129)130)148-102(168)86(149-103(169)87(38-5-14-52-119)154-108(174)93-47-28-66-159(93)72-78(124)33-23-61-143-114(133)134)42-9-18-56-138-98(164)82(37-4-13-51-118)153-107(173)92-46-27-65-158(92)71-77(123)32-22-60-142-113(131)132/h74-93,177H,1-73,115-124H2,(H,135,161)(H,136,162)(H,137,163)(H,138,164)(H,144,165)(H,145,160)(H,146,166)(H,147,167)(H,148,168)(H,149,169)(H,150,170)(H,151,171)(H,152,172)(H,153,173)(H,154,174)(H,175,176)(H4,125,126,139)(H4,127,128,140)(H4,129,130,141)(H4,131,132,142)(H4,133,134,143)/t74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-/m0/s1
InChIKey
WIWPVSQDYBGYQY-CEUAVHSDSA-N
Compound name
(2R)-2-[[2-[[(2S)-6-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-[[(2S)-6-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-[[(2S)-6-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-[[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2526.769 Da
Monoisotopic Mass

-12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2527.7763 289.4
[M+Na]+ 2549.7582 274.1
[M-H]- 2525.7617 287.2
[M+NH4]+ 2544.8028 279.9
[M+K]+ 2565.7322 280.1
[M+H-H2O]+ 2509.7663 273.7
[M+HCOO]- 2571.7672 277.2
[M+CH3COO]- 2585.7829 276.6
[M+Na-2H]- 2547.7437 309.5
[M]+ 2526.7685 240.5
[M]- 2526.7695 240.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.