CID 515902

Chembl73934

Structural Information

Molecular Formula
C40H52N4O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@H]4CCOC4)NC(=O)C5=CC(=O)C6=CC=CC=C6O5)O
InChI
InChI=1S/C40H52N4O7/c1-40(2,3)43-37(47)31-20-26-13-7-8-14-27(26)22-44(31)23-33(46)30(19-25-11-5-4-6-12-25)41-39(49)36(28-17-18-50-24-28)42-38(48)35-21-32(45)29-15-9-10-16-34(29)51-35/h4-6,9-12,15-16,21,26-28,30-31,33,36,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,47)/t26-,27+,28-,30-,31-,33+,36-/m0/s1
InChIKey
PUWGCBYRYTWKFB-ARAYERICSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(4-oxochromene-2-carbonyl)amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.3836 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.39088 255.5
[M+Na]+ 723.37282 246.7
[M-H]- 699.37632 263.5
[M+NH4]+ 718.41742 249.1
[M+K]+ 739.34676 248.1
[M+H-H2O]+ 683.38086 245.0
[M+HCOO]- 745.38180 256.0
[M+CH3COO]- 759.39745 285.9
[M+Na-2H]- 721.35827 249.6
[M]+ 700.38305 248.9
[M]- 700.38415 248.9
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.