CID 475213

Chembl432436

Structural Information

Molecular Formula
C34H40ClN3O5
SMILES
CC1=CC(=C(C(=C1)O)C)C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CC=CC=C3)[C@@H](C(=O)N4C[C@H](C[C@H]4C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C34H40ClN3O5/c1-20-15-26(21(2)29(39)16-20)31(41)36-27(17-22-11-13-24(14-12-22)23-9-7-6-8-10-23)30(40)33(43)38-19-25(35)18-28(38)32(42)37-34(3,4)5/h6-16,25,27-28,30,39-40H,17-19H2,1-5H3,(H,36,41)(H,37,42)/t25-,27-,28-,30-/m0/s1
InChIKey
JLKVKZCUXRRYBS-RLAGABBFSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

605.2656 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.27288 245.0
[M+Na]+ 628.25482 245.1
[M-H]- 604.25832 253.3
[M+NH4]+ 623.29942 246.2
[M+K]+ 644.22876 240.7
[M+H-H2O]+ 588.26286 235.9
[M+HCOO]- 650.26380 251.4
[M+CH3COO]- 664.27945 263.3
[M+Na-2H]- 626.24027 236.2
[M]+ 605.26505 245.8
[M]- 605.26615 245.8
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.