CID 469334

Chembl324388

Structural Information

Molecular Formula
C28H36ClN3O4
SMILES
CC1=C(C(=CC=C1)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3C[C@H](C[C@H]3C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C28H36ClN3O4/c1-17-10-9-11-18(2)23(17)26(35)30-21(14-19-12-7-6-8-13-19)24(33)27(36)32-16-20(29)15-22(32)25(34)31-28(3,4)5/h6-13,20-22,24,33H,14-16H2,1-5H3,(H,30,35)(H,31,34)/t20-,21-,22-,24-/m0/s1
InChIKey
MKLAZCHGZXXXDU-CDNNERCOSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(2,6-dimethylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

513.23944 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.24672 225.2
[M+Na]+ 536.22866 226.2
[M-H]- 512.23216 231.6
[M+NH4]+ 531.27326 231.1
[M+K]+ 552.20260 221.8
[M+H-H2O]+ 496.23670 217.0
[M+HCOO]- 558.23764 233.8
[M+CH3COO]- 572.25329 247.0
[M+Na-2H]- 534.21411 217.9
[M]+ 513.23889 225.8
[M]- 513.23999 225.8
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.