CID 469345

Chembl116723

Structural Information

Molecular Formula
C28H36ClN3O5
SMILES
CC1=C(C(=C(C=C1)O)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/C28H36ClN3O5/c1-16-11-12-22(33)17(2)23(16)26(36)30-20(13-18-9-7-6-8-10-18)24(34)27(37)32-15-19(29)14-21(32)25(35)31-28(3,4)5/h6-12,19-21,24,33-34H,13-15H2,1-5H3,(H,30,36)(H,31,35)/t19-,20-,21-,24-/m0/s1
InChIKey
NVOIOTSKPHRHPO-CIEVZJJWSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

529.2344 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.24168 226.8
[M+Na]+ 552.22362 227.9
[M-H]- 528.22712 232.3
[M+NH4]+ 547.26822 231.6
[M+K]+ 568.19756 224.0
[M+H-H2O]+ 512.23166 219.3
[M+HCOO]- 574.23260 234.1
[M+CH3COO]- 588.24825 248.7
[M+Na-2H]- 550.20907 218.9
[M]+ 529.23385 227.5
[M]- 529.23495 227.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.