CID 469335

Chembl117095

Structural Information

Molecular Formula
C26H32ClN3O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3O)O)Cl
InChI
InChI=1S/C26H32ClN3O5/c1-26(2,3)29-24(34)20-14-17(27)15-30(20)25(35)22(32)19(13-16-9-5-4-6-10-16)28-23(33)18-11-7-8-12-21(18)31/h4-12,17,19-20,22,31-32H,13-15H2,1-3H3,(H,28,33)(H,29,34)/t17-,19-,20-,22-/m0/s1
InChIKey
DQGWKMORNPUATF-UTYWTXRGSA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

501.20306 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.21034 217.9
[M+Na]+ 524.19228 218.2
[M-H]- 500.19578 223.1
[M+NH4]+ 519.23688 223.3
[M+K]+ 540.16622 214.4
[M+H-H2O]+ 484.20032 210.0
[M+HCOO]- 546.20126 226.0
[M+CH3COO]- 560.21691 240.2
[M+Na-2H]- 522.17773 212.3
[M]+ 501.20251 217.1
[M]- 501.20361 217.1
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.