CID 3008159

(2s)-2-[[(2r)-2-[[(2s)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]-nitro-amino]-5-guanidino-pentanoic acid

Structural Information

Molecular Formula
C32H37N7O8
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N([C@@H](CCCN=C(N)N)C(=O)O)[N+](=O)[O-])NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H37N7O8/c33-31(34)35-18-10-17-27(30(42)43)38(39(45)46)29(41)26(20-23-13-6-2-7-14-23)36-28(40)25(19-22-11-4-1-5-12-22)37-32(44)47-21-24-15-8-3-9-16-24/h1-9,11-16,25-27H,10,17-21H2,(H,36,40)(H,37,44)(H,42,43)(H4,33,34,35)/t25-,26+,27-/m0/s1
InChIKey
YZTCUBXCIFEZTB-VJGNERBWSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[nitro-[(2R)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.2704 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.27768 242.0
[M+Na]+ 670.25962 245.0
[M-H]- 646.26312 247.1
[M+NH4]+ 665.30422 244.9
[M+K]+ 686.23356 240.8
[M+H-H2O]+ 630.26766 233.2
[M+HCOO]- 692.26860 229.4
[M+CH3COO]- 706.28425 274.9
[M+Na-2H]- 668.24507 284.6
[M]+ 647.26985 295.9
[M]- 647.27095 295.9
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.