CID 469344

Ahpba 35

Structural Information

Molecular Formula
C29H38ClN3O5
SMILES
CCCC1=C(C=CC=C1O)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/C29H38ClN3O5/c1-5-10-20-21(13-9-14-24(20)34)26(36)31-22(15-18-11-7-6-8-12-18)25(35)28(38)33-17-19(30)16-23(33)27(37)32-29(2,3)4/h6-9,11-14,19,22-23,25,34-35H,5,10,15-17H2,1-4H3,(H,31,36)(H,32,37)/t19-,22-,23-,25-/m0/s1
InChIKey
JFAVKQXTROCAHC-KNKUVARMSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-propylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.25 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.25728 231.0
[M+Na]+ 566.23922 230.7
[M-H]- 542.24272 235.9
[M+NH4]+ 561.28382 234.9
[M+K]+ 582.21316 226.6
[M+H-H2O]+ 526.24726 222.9
[M+HCOO]- 588.24820 238.0
[M+CH3COO]- 602.26385 250.1
[M+Na-2H]- 564.22467 223.3
[M]+ 543.24945 231.6
[M]- 543.25055 231.6
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.