CID 108783

56525-25-8

Structural Information

Molecular Formula
C38H58O6S
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCOC(=O)CCSCCC(=O)OCCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-17-43-31(39)15-19-45-20-16-32(40)44-18-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3
InChIKey
BLJQWZOMWAIKOE-UHFFFAOYSA-N
Compound name
2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl 3-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

642.3954 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.40268 264.9
[M+Na]+ 665.38462 271.0
[M+NH4]+ 660.42922 247.7
[M+K]+ 681.35856 265.6
[M-H]- 641.38812 263.0
[M+Na-2H]- 663.37007 264.7
[M]+ 642.39485 265.7
[M]- 642.39595 265.7
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.