CID 108783

Einecs 260-244-0

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 257.1
[M+Na]+ 665.38462 257.1
[M-H]- 641.38812 259.1
[M+NH4]+ 660.42922 238.8
[M+K]+ 681.35856 254.0
[M+H-H2O]+ 625.39266 249.1
[M+HCOO]- 687.39360 249.5
[M+CH3COO]- 701.40925 268.0
[M+Na-2H]- 663.37007 252.1
[M]+ 642.39485 268.6
[M]- 642.39595 268.6
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.