CID 4912

Probucol

Structural Information

Molecular Formula
C31H48O2S2
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
InChIKey
FYPMFJGVHOHGLL-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1804
References

43255
Patents

516.3096 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.31688 240.9
[M+Na]+ 539.29882 249.8
[M+NH4]+ 534.34342 245.9
[M+K]+ 555.27276 241.3
[M-H]- 515.30232 241.6
[M+Na-2H]- 537.28427 243.4
[M]+ 516.30905 243.9
[M]- 516.31015 243.9
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