CID 470863

Chembl341024

Structural Information

Molecular Formula
C36H47N3O4S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC3=CC=CC=C3C=C2)[C@@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C36H47N3O4S/c1-23-29(14-9-15-32(23)40)34(42)37-30(22-44-28-17-16-24-10-5-6-11-25(24)18-28)33(41)21-39-20-27-13-8-7-12-26(27)19-31(39)35(43)38-36(2,3)4/h5-6,9-11,14-18,26-27,30-31,33,40-41H,7-8,12-13,19-22H2,1-4H3,(H,37,42)(H,38,43)/t26-,27+,30-,31-,33+/m0/s1
InChIKey
VEKTWXXOIONPMB-QZLYUDJUSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-naphthalen-2-ylsulfanylbutyl]-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

617.32874 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.33602 241.9
[M+Na]+ 640.31796 237.5
[M-H]- 616.32146 244.6
[M+NH4]+ 635.36256 241.4
[M+K]+ 656.29190 232.7
[M+H-H2O]+ 600.32600 231.8
[M+HCOO]- 662.32694 240.4
[M+CH3COO]- 676.34259 266.9
[M+Na-2H]- 638.30341 238.3
[M]+ 617.32819 237.5
[M]- 617.32929 237.5
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.