CID 469333

2-n-propylbenzoyl-(2s,3s)-ahpba-4(s)-cl-pro-nh-t-bu

Structural Information

Molecular Formula
C29H38ClN3O4
SMILES
CCCC1=CC=CC=C1C(=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/C29H38ClN3O4/c1-5-11-20-14-9-10-15-22(20)26(35)31-23(16-19-12-7-6-8-13-19)25(34)28(37)33-18-21(30)17-24(33)27(36)32-29(2,3)4/h6-10,12-15,21,23-25,34H,5,11,16-18H2,1-4H3,(H,31,35)(H,32,36)/t21-,23-,24-,25-/m0/s1
InChIKey
QDIJTDKNMMRMRK-LFBFJMOVSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.25507 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.26235 229.5
[M+Na]+ 550.24429 229.1
[M-H]- 526.24779 235.3
[M+NH4]+ 545.28889 234.5
[M+K]+ 566.21823 224.5
[M+H-H2O]+ 510.25233 220.8
[M+HCOO]- 572.25327 237.7
[M+CH3COO]- 586.26892 248.5
[M+Na-2H]- 548.22974 222.3
[M]+ 527.25452 230.0
[M]- 527.25562 230.0
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.