CID 5289561

3-[n-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonic acid 4-nitro-phenyl ester

Structural Information

Molecular Formula
C34H35N3O8S
SMILES
C1=CC=C(C=C1)CC[C@@H](CCS(=O)(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/t29-,32-/m0/s1
InChIKey
WABCRPSWXFHXDH-NYDCQLBNSA-N
Compound name
(4-nitrophenyl) (3S)-5-phenyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.2145 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.22178 248.1
[M+Na]+ 668.20372 242.2
[M-H]- 644.20722 256.8
[M+NH4]+ 663.24832 244.2
[M+K]+ 684.17766 235.1
[M+H-H2O]+ 628.21176 238.7
[M+HCOO]- 690.21270 261.3
[M+CH3COO]- 704.22835 258.6
[M+Na-2H]- 666.18917 251.2
[M]+ 645.21395 248.8
[M]- 645.21505 248.8
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.