CID 101551

90-67-5

Structural Information

Molecular Formula
C32H50O2S
SMILES
CCCC(C)C1=CC(=C(C(=C1)SC2=CC(=CC(=C2O)C(C)CCC)C(C)CCC)O)C(C)CCC
InChI
InChI=1S/C32H50O2S/c1-9-13-21(5)25-17-27(23(7)15-11-3)31(33)29(19-25)35-30-20-26(22(6)14-10-2)18-28(32(30)34)24(8)16-12-4/h17-24,33-34H,9-16H2,1-8H3
InChIKey
FLLOPEDWTVKHRZ-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3,5-di(pentan-2-yl)phenyl]sulfanyl-4,6-di(pentan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

498.35315 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.360426 227.6
[M+Na]+ 521.342368 229.0
[M-H]- 497.345874 229.8
[M+NH4]+ 516.386973 234.4
[M+K]+ 537.316308 222.4
[M+H-H2O]+ 481.350410 219.0
[M+HCOO]- 543.351351 233.7
[M+CH3COO]- 557.367001 248.1
[M+Na-2H]- 519.327816 214.9
[M]+ 498.35260142 234.2
[M]- 498.35369858 234.2
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

patents stripe