CID 9896249

(2s)-1-[(2s)-2-[[2-[[(2s)-2-[[(2r)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C31H42N10O8
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC3=CC=C(C=C3)O)N)C(=O)N
InChI
InChI=1S/C31H42N10O8/c32-22(15-18-7-11-21(42)12-8-18)28(45)39-23(3-1-13-36-31(34)35)29(46)37-17-26(43)38-24(16-19-5-9-20(10-6-19)41(48)49)30(47)40-14-2-4-25(40)27(33)44/h5-12,22-25,42H,1-4,13-17,32H2,(H2,33,44)(H,37,46)(H,38,43)(H,39,45)(H4,34,35,36)/t22-,23+,24+,25+/m1/s1
InChIKey
KCFHMBXKJQJYFK-ROHNOIKCSA-N
Compound name
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.3187 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.32598 248.9
[M+Na]+ 705.30792 249.2
[M-H]- 681.31142 251.9
[M+NH4]+ 700.35252 253.0
[M+K]+ 721.28186 252.0
[M+H-H2O]+ 665.31596 228.8
[M+HCOO]- 727.31690 253.7
[M+CH3COO]- 741.33255 286.4
[M+Na-2H]- 703.29337 290.6
[M]+ 682.31815 298.0
[M]- 682.31925 298.0
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.