CID 481568

Chembl334985

Structural Information

Molecular Formula
C35H43N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)COC3=CC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H43N5O7/c1-35(2,3)39-33(45)28-14-9-17-40(28)34(46)31(43)26(18-22-10-5-4-6-11-22)38-32(44)27(20-29(36)41)37-30(42)21-47-25-16-15-23-12-7-8-13-24(23)19-25/h4-8,10-13,15-16,19,26-28,31,43H,9,14,17-18,20-21H2,1-3H3,(H2,36,41)(H,37,42)(H,38,44)(H,39,45)/t26-,27-,28-,31-/m0/s1
InChIKey
AEOKJTYSPBJKOJ-KFZSMJGVSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-naphthalen-2-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

645.3162 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.32348 245.3
[M+Na]+ 668.30542 238.0
[M-H]- 644.30892 250.0
[M+NH4]+ 663.35002 242.9
[M+K]+ 684.27936 239.2
[M+H-H2O]+ 628.31346 235.5
[M+HCOO]- 690.31440 254.7
[M+CH3COO]- 704.33005 276.8
[M+Na-2H]- 666.29087 239.8
[M]+ 645.31565 242.3
[M]- 645.31675 242.3
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.