CID 131127

Mdl-29311

Structural Information

Molecular Formula
C29H44O2S2
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SCSC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C29H44O2S2/c1-26(2,3)20-13-18(14-21(24(20)30)27(4,5)6)32-17-33-19-15-22(28(7,8)9)25(31)23(16-19)29(10,11)12/h13-16,30-31H,17H2,1-12H3
InChIKey
GAABJUNZYPATIQ-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethylsulfanyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

71
Patents

488.27826 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.28554 214.8
[M+Na]+ 511.26748 219.3
[M-H]- 487.27098 217.6
[M+NH4]+ 506.31208 223.0
[M+K]+ 527.24142 212.8
[M+H-H2O]+ 471.27552 207.8
[M+HCOO]- 533.27646 215.1
[M+CH3COO]- 547.29211 239.3
[M+Na-2H]- 509.25293 212.6
[M]+ 488.27771 220.9
[M]- 488.27881 220.9
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