CID 469346

Chembl324971

Structural Information

Molecular Formula
C27H35ClN4O4
SMILES
CC1=C(C=CC=C1N)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/C27H35ClN4O4/c1-16-19(11-8-12-20(16)29)24(34)30-21(13-17-9-6-5-7-10-17)23(33)26(36)32-15-18(28)14-22(32)25(35)31-27(2,3)4/h5-12,18,21-23,33H,13-15,29H2,1-4H3,(H,30,34)(H,31,35)/t18-,21-,22-,23-/m0/s1
InChIKey
VRGOTOIEICJCCU-QGQQZZQASA-N
Compound name
(2S,4S)-1-[(2S,3S)-3-[(3-amino-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

514.2347 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.24198 224.9
[M+Na]+ 537.22392 225.4
[M-H]- 513.22742 231.0
[M+NH4]+ 532.26852 230.2
[M+K]+ 553.19786 221.4
[M+H-H2O]+ 497.23196 216.7
[M+HCOO]- 559.23290 234.3
[M+CH3COO]- 573.24855 249.2
[M+Na-2H]- 535.20937 217.9
[M]+ 514.23415 223.6
[M]- 514.23525 223.6
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.