CID 476658

Aecfrird

Structural Information

Molecular Formula
C42H68N14O13S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N
InChI
InChI=1S/C42H68N14O13S/c1-4-21(2)32(39(67)52-24(12-8-16-48-41(44)45)34(62)54-28(40(68)69)19-31(59)60)56-36(64)25(13-9-17-49-42(46)47)51-37(65)27(18-23-10-6-5-7-11-23)53-38(66)29(20-70)55-35(63)26(14-15-30(57)58)50-33(61)22(3)43/h5-7,10-11,21-22,24-29,32,70H,4,8-9,12-20,43H2,1-3H3,(H,50,61)(H,51,65)(H,52,67)(H,53,66)(H,54,62)(H,55,63)(H,56,64)(H,57,58)(H,59,60)(H,68,69)(H4,44,45,48)(H4,46,47,49)/t21-,22-,24-,25-,26-,27-,28-,29-,32-/m0/s1
InChIKey
TUCMYUBRTFGGIR-BHBGXTDOSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1008.4811 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.4884 313.1
[M+Na]+ 1031.4703 303.5
[M-H]- 1007.4738 319.7
[M+NH4]+ 1026.5149 313.2
[M+K]+ 1047.4443 306.0
[M+H-H2O]+ 991.47836 288.9
[M+HCOO]- 1053.4793 312.0
[M+CH3COO]- 1067.4950 313.0
[M+Na-2H]- 1029.4558 360.0
[M]+ 1008.4806 345.6
[M]- 1008.4816 345.6
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.