CID 16130731

5(rpk)-taspm

Structural Information

Molecular Formula
C114H213N45O22S
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCCNC(=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(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C114H213N45O22S/c115-48-10-1-34-74(150-99(170)84-43-24-62-155(84)104(175)69(120)29-19-57-139-110(125)126)90(161)135-53-15-6-39-78(94(165)144-67-89(160)145-83(68-182)109(180)181)146-95(166)79(40-7-16-54-136-91(162)75(35-2-11-49-116)151-100(171)85-44-25-63-156(85)105(176)70(121)30-20-58-140-111(127)128)147-96(167)80(41-8-17-55-137-92(163)76(36-3-12-50-117)152-101(172)86-45-26-64-157(86)106(177)71(122)31-21-59-141-112(129)130)148-97(168)81(149-98(169)82(38-5-14-52-119)154-103(174)88-47-28-66-159(88)108(179)73(124)33-23-61-143-114(133)134)42-9-18-56-138-93(164)77(37-4-13-51-118)153-102(173)87-46-27-65-158(87)107(178)72(123)32-22-60-142-113(131)132/h69-88,182H,1-68,115-124H2,(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,180,181)(H4,125,126,139)(H4,127,128,140)(H4,129,130,141)(H4,131,132,142)(H4,133,134,143)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1
InChIKey
LLQAGCOKNJPULJ-CAEQQNTBSA-N
Compound name
(2R)-2-[[2-[[(2S)-6-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-[[(2S)-6-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-[[(2S)-6-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-[[(2S)-2,6-bis[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]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

2596.6653 Da
Monoisotopic Mass

-13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2597.6726 322.3
[M+Na]+ 2619.6545 305.9
[M-H]- 2595.6580 319.8
[M+NH4]+ 2614.6991 311.7
[M+K]+ 2635.6285 310.4
[M+H-H2O]+ 2579.6626 305.7
[M+HCOO]- 2641.6635 308.1
[M+CH3COO]- 2655.6792 306.6
[M+Na-2H]- 2617.6400 335.4
[M]+ 2596.6648 266.8
[M]- 2596.6658 266.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.