CID 4369141

2-(2-{2-[(biphenyl-4-ylmethyl)-amino]-3-mercapto-pentanoylamino}-acetylamino)-3-methyl-butyric acid methyl ester

Structural Information

Molecular Formula
C24H31N3O4S
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)CNC(=O)[C@H](CS)NCC1=CC=C(C=C1)C2=CC=CC=C2
InChI
InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1
InChIKey
QFAWBPLETHINFK-UNMCSNQZSA-N
Compound name
methyl (2S)-3-methyl-2-[[2-[[(2R)-2-[(4-phenylphenyl)methylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.20352 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.21080 212.7
[M+Na]+ 480.19274 211.5
[M-H]- 456.19624 217.2
[M+NH4]+ 475.23734 219.5
[M+K]+ 496.16668 208.8
[M+H-H2O]+ 440.20078 202.7
[M+HCOO]- 502.20172 226.5
[M+CH3COO]- 516.21737 240.8
[M+Na-2H]- 478.17819 208.2
[M]+ 457.20297 215.2
[M]- 457.20407 215.2
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.