CID 475211

Chembl324285

Structural Information

Molecular Formula
C29H38ClN3O5
SMILES
CC1=C(C(=C(C=C1)C(=O)N[C@@H](CC2=CC=CC=C2C)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O)C)O
InChI
InChI=1S/C29H38ClN3O5/c1-16-9-7-8-10-19(16)13-22(31-26(36)21-12-11-17(2)24(34)18(21)3)25(35)28(38)33-15-20(30)14-23(33)27(37)32-29(4,5)6/h7-12,20,22-23,25,34-35H,13-15H2,1-6H3,(H,31,36)(H,32,37)/t20-,22-,23-,25-/m0/s1
InChIKey
ACDGIJFDLYOONA-IVIIFCHOSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-(2-methylphenyl)butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

543.25 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.25728 231.0
[M+Na]+ 566.23922 232.6
[M-H]- 542.24272 236.8
[M+NH4]+ 561.28382 235.6
[M+K]+ 582.21316 228.7
[M+H-H2O]+ 526.24726 223.7
[M+HCOO]- 588.24820 238.0
[M+CH3COO]- 602.26385 252.9
[M+Na-2H]- 564.22467 222.1
[M]+ 543.24945 232.6
[M]- 543.25055 232.6
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.