CID 93903

Einecs 261-042-5

Structural Information

Molecular Formula
C40H50O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=CC(=C(C(=C2)SC3=CC(=CC(=C3O)C(C)(C)C)C4=CC=C(C=C4)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C40H50O2S/c1-37(2,3)29-17-13-25(14-18-29)27-21-31(39(7,8)9)35(41)33(23-27)43-34-24-28(22-32(36(34)42)40(10,11)12)26-15-19-30(20-16-26)38(4,5)6/h13-24,41-42H,1-12H3
InChIKey
QDJMQWBEOMKJKL-UHFFFAOYSA-N
Compound name
2-tert-butyl-6-[3-tert-butyl-5-(4-tert-butylphenyl)-2-hydroxyphenyl]sulfanyl-4-(4-tert-butylphenyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.35315 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.36043 246.8
[M+Na]+ 617.34237 251.2
[M-H]- 593.34587 256.2
[M+NH4]+ 612.38697 249.8
[M+K]+ 633.31631 244.6
[M+H-H2O]+ 577.35041 236.5
[M+HCOO]- 639.35135 250.9
[M+CH3COO]- 653.36700 261.5
[M+Na-2H]- 615.32782 243.9
[M]+ 594.35260 251.2
[M]- 594.35370 251.2
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

No patent data available for this compound.