CID 3073132

146674-62-6

Structural Information

Molecular Formula
C29H31NO3S
SMILES
COC1=CC=CC=C1C(N2CC3C(C2)C(CCC3=O)(CC4=CC=CC=C4)SC5=CC=CC=C5)O
InChI
InChI=1S/C29H31NO3S/c1-33-27-15-9-8-14-23(27)28(32)30-19-24-25(20-30)29(17-16-26(24)31,18-21-10-4-2-5-11-21)34-22-12-6-3-7-13-22/h2-15,24-25,28,32H,16-20H2,1H3
InChIKey
MFJRFPYJWWDCAK-UHFFFAOYSA-N
Compound name
7-benzyl-2-[hydroxy-(2-methoxyphenyl)methyl]-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

473.20245 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.20973 213.5
[M+Na]+ 496.19167 227.0
[M+NH4]+ 491.23627 223.2
[M+K]+ 512.16561 215.7
[M-H]- 472.19517 221.3
[M+Na-2H]- 494.17712 223.2
[M]+ 473.20190 218.4
[M]- 473.20300 218.4
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.