CID 4293205

331460-28-7

Structural Information

Molecular Formula
C34H34O4S
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)SC3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C34H34O4S/c1-33(2,3)25-11-7-23(8-12-25)31(35)37-27-15-19-29(20-16-27)39-30-21-17-28(18-22-30)38-32(36)24-9-13-26(14-10-24)34(4,5)6/h7-22H,1-6H3
InChIKey
CLUUMKCIJNLOMM-UHFFFAOYSA-N
Compound name
[4-[4-(4-tert-butylbenzoyl)oxyphenyl]sulfanylphenyl] 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.2178 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22508 234.9
[M+Na]+ 561.20702 238.7
[M-H]- 537.21052 246.4
[M+NH4]+ 556.25162 239.7
[M+K]+ 577.18096 233.5
[M+H-H2O]+ 521.21506 223.4
[M+HCOO]- 583.21600 245.8
[M+CH3COO]- 597.23165 247.3
[M+Na-2H]- 559.19247 232.9
[M]+ 538.21725 240.3
[M]- 538.21835 240.3
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.