CID 3008143

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

Structural Information

Molecular Formula
C23H28N6O7
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)N(C(CCCN=C(N)N)C(=O)O)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H28N6O7/c24-22(25)26-13-7-12-19(21(31)32)28(29(34)35)20(30)18(14-16-8-3-1-4-9-16)27-23(33)36-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,27,33)(H,31,32)(H4,24,25,26)/t18-,19?/m1/s1
InChIKey
YYPYNJXYSGGZPH-MRTLOADZSA-N
Compound name
5-(diaminomethylideneamino)-2-[nitro-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.20193 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.20921 211.3
[M+Na]+ 523.19115 206.1
[M-H]- 499.19465 215.8
[M+NH4]+ 518.23575 224.0
[M+K]+ 539.16509 203.7
[M+H-H2O]+ 483.19919 204.1
[M+HCOO]- 545.20013 215.0
[M+CH3COO]- 559.21578 246.3
[M+Na-2H]- 521.17660 210.6
[M]+ 500.20138 207.4
[M]- 500.20248 207.4
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.