CID 469337

Chembl324948

Structural Information

Molecular Formula
C26H33ClN4O4
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=C3N)O)Cl
InChI
InChI=1S/C26H33ClN4O4/c1-26(2,3)30-24(34)21-14-17(27)15-31(21)25(35)22(32)20(13-16-9-5-4-6-10-16)29-23(33)18-11-7-8-12-19(18)28/h4-12,17,20-22,32H,13-15,28H2,1-3H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-/m0/s1
InChIKey
XLPIYCJFWBDITA-MQGJPIDWSA-N
Compound name
(2S,4S)-1-[(2S,3S)-3-[(2-aminobenzoyl)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

500.21902 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.22630 220.1
[M+Na]+ 523.20824 220.1
[M-H]- 499.21174 226.0
[M+NH4]+ 518.25284 225.7
[M+K]+ 539.18218 216.2
[M+H-H2O]+ 483.21628 211.7
[M+HCOO]- 545.21722 229.9
[M+CH3COO]- 559.23287 245.0
[M+Na-2H]- 521.19369 214.3
[M]+ 500.21847 218.1
[M]- 500.21957 218.1
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.