CID 84923

15452-89-8

Structural Information

Molecular Formula
C28H42O4S
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)S(=O)(=O)C2=C(C=CC(=C2)C(C)(C)CC(C)(C)C)O
InChI
InChI=1S/C28H42O4S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)33(31,32)24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3
InChIKey
LMTGYJHIOQZSAA-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

474.2804 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.28768 222.2
[M+Na]+ 497.26962 230.9
[M+NH4]+ 492.31422 225.9
[M+K]+ 513.24356 225.7
[M-H]- 473.27312 221.4
[M+Na-2H]- 495.25507 225.7
[M]+ 474.27985 224.0
[M]- 474.28095 224.0
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.