CID 469385

Ahpba 39

Structural Information

Molecular Formula
C30H34ClN3O4
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=CC=CC=C4C=C3)O)Cl
InChI
InChI=1S/C30H34ClN3O4/c1-30(2,3)33-28(37)25-17-23(31)18-34(25)29(38)26(35)24(15-19-9-5-4-6-10-19)32-27(36)22-14-13-20-11-7-8-12-21(20)16-22/h4-14,16,23-26,35H,15,17-18H2,1-3H3,(H,32,36)(H,33,37)/t23-,24-,25-,26-/m0/s1
InChIKey
CPIOSUOPQBAULL-CQJMVLFOSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-(naphthalene-2-carbonylamino)-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

535.22375 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.23103 228.1
[M+Na]+ 558.21297 228.3
[M-H]- 534.21647 234.7
[M+NH4]+ 553.25757 233.4
[M+K]+ 574.18691 223.5
[M+H-H2O]+ 518.22101 219.4
[M+HCOO]- 580.22195 235.6
[M+CH3COO]- 594.23760 249.3
[M+Na-2H]- 556.19842 223.7
[M]+ 535.22320 227.9
[M]- 535.22430 227.9
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.