CID 118278088

1802632-22-9

Structural Information

Molecular Formula
C24H33NO4S
SMILES
CC(C)(C)OC1=C(C=CC(=C1)CCC(C)(C)N2CC3=C(C2)C=C(C=C3)S(=O)(=O)C)O
InChI
InChI=1S/C24H33NO4S/c1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h7-10,13-14,26H,11-12,15-16H2,1-6H3
InChIKey
ISQAPFMBJFZOLG-UHFFFAOYSA-N
Compound name
4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

33
Patents

431.21304 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.22032 206.7
[M+Na]+ 454.20226 216.5
[M+NH4]+ 449.24686 212.1
[M+K]+ 470.17620 211.6
[M-H]- 430.20576 207.2
[M+Na-2H]- 452.18771 210.2
[M]+ 431.21249 208.8
[M]- 431.21359 208.8
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

patents stripe