CID 514687

Schembl14579360

Structural Information

Molecular Formula
C36H45N3O4S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3CN2C[C@H]([C@H](CSC4=CC=CC=C4)NC(=O)C5=C(C(=CC=C5)O)C)O
InChI
InChI=1S/C36H45N3O4S/c1-24-11-6-7-13-27(24)20-37-36(43)32-19-26-12-8-9-14-28(26)21-39(32)22-34(41)31(23-44-29-15-4-3-5-16-29)38-35(42)30-17-10-18-33(40)25(30)2/h3-7,10-11,13,15-18,26,28,31-32,34,40-41H,8-9,12,14,19-23H2,1-2H3,(H,37,43)(H,38,42)/t26-,28+,31-,32-,34+/m0/s1
InChIKey
YROPBDLSNAJMTI-SQGTYXPZSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-N-[(2-methylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

615.31305 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.32033 242.0
[M+Na]+ 638.30227 237.4
[M-H]- 614.30577 247.0
[M+NH4]+ 633.34687 240.1
[M+K]+ 654.27621 231.5
[M+H-H2O]+ 598.31031 230.3
[M+HCOO]- 660.31125 243.7
[M+CH3COO]- 674.32690 265.2
[M+Na-2H]- 636.28772 236.0
[M]+ 615.31250 236.6
[M]- 615.31360 236.6
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.