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 215.9
[M+Na]+ 496.19167 219.7
[M-H]- 472.19517 225.2
[M+NH4]+ 491.23627 225.9
[M+K]+ 512.16561 212.8
[M+H-H2O]+ 456.19971 205.6
[M+HCOO]- 518.20065 224.8
[M+CH3COO]- 532.21630 222.2
[M+Na-2H]- 494.17712 212.3
[M]+ 473.20190 214.6
[M]- 473.20300 214.6
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.