CID 3073130

146674-58-0

Structural Information

Molecular Formula
C32H38N2O3S
SMILES
CN(C)C1=CC=CC(=C1OC)CC(N2CC3C(C2)C(CCC3=O)(CC4=CC=CC=C4)SC5=CC=CC=C5)O
InChI
InChI=1S/C32H38N2O3S/c1-33(2)28-16-10-13-24(31(28)37-3)19-30(36)34-21-26-27(22-34)32(18-17-29(26)35,20-23-11-6-4-7-12-23)38-25-14-8-5-9-15-25/h4-16,26-27,30,36H,17-22H2,1-3H3
InChIKey
IBXRJROHJWSKDQ-UHFFFAOYSA-N
Compound name
7-benzyl-2-[2-[3-(dimethylamino)-2-methoxyphenyl]-1-hydroxyethyl]-7-phenylsulfanyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2603 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.26758 228.1
[M+Na]+ 553.24952 240.0
[M+NH4]+ 548.29412 236.8
[M+K]+ 569.22346 229.3
[M-H]- 529.25302 236.2
[M+Na-2H]- 551.23497 237.0
[M]+ 530.25975 232.8
[M]- 530.26085 232.8
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.