CID 470623

(3s)- & (3r)-3-(n-benzyloxycarbonyl)amino-2-keto-4-phenylbutyryl-l-prolyl-methyl ester

Structural Information

Molecular Formula
C24H26N2O6
SMILES
COC(=O)[C@@H]1CCCN1C(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C24H26N2O6/c1-31-23(29)20-13-8-14-26(20)22(28)21(27)19(15-17-9-4-2-5-10-17)25-24(30)32-16-18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,25,30)/t19?,20-/m0/s1
InChIKey
FYIHZUMPOANULS-ANYOKISRSA-N
Compound name
methyl (2S)-1-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.17908 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.18636 203.8
[M+Na]+ 461.16830 203.9
[M-H]- 437.17180 210.8
[M+NH4]+ 456.21290 211.4
[M+K]+ 477.14224 202.3
[M+H-H2O]+ 421.17634 193.6
[M+HCOO]- 483.17728 220.7
[M+CH3COO]- 497.19293 228.2
[M+Na-2H]- 459.15375 199.4
[M]+ 438.17853 204.1
[M]- 438.17963 204.1
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.