CID 470611

Chembl120090

Structural Information

Molecular Formula
C38H41N3O4
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)C(=O)N4CCC5=CC=CC=C5C4)O
InChI
InChI=1S/C38H41N3O4/c1-38(2,3)40-36(44)32-19-10-9-15-28(32)24-34(42)33(22-26-12-5-4-6-13-26)39-35(43)29-17-11-18-30(23-29)37(45)41-21-20-27-14-7-8-16-31(27)25-41/h4-19,23,33-34,42H,20-22,24-25H2,1-3H3,(H,39,43)(H,40,44)/t33-,34+/m0/s1
InChIKey
YSDXEQFZGMRTCA-SZAHLOSFSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-3-[[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.3097 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.31698 244.6
[M+Na]+ 626.29892 241.1
[M-H]- 602.30242 252.1
[M+NH4]+ 621.34352 242.8
[M+K]+ 642.27286 236.4
[M+H-H2O]+ 586.30696 231.5
[M+HCOO]- 648.30790 253.3
[M+CH3COO]- 662.32355 265.2
[M+Na-2H]- 624.28437 241.9
[M]+ 603.30915 240.1
[M]- 603.31025 240.1
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.