CID 111707

68892-29-5

Structural Information

Molecular Formula
C33H40O4
SMILES
CC1=C(CC(CC1)C(=O)OC2=CC=C(C=C2)C(C)(C)C3=CC=C(C=C3)OC(=O)C4CCC(=C(C4)C)C)C
InChI
InChI=1S/C33H40O4/c1-21-7-9-25(19-23(21)3)31(34)36-29-15-11-27(12-16-29)33(5,6)28-13-17-30(18-14-28)37-32(35)26-10-8-22(2)24(4)20-26/h11-18,25-26H,7-10,19-20H2,1-6H3
InChIKey
VZARETAGQKHPLY-UHFFFAOYSA-N
Compound name
[4-[2-[4-(3,4-dimethylcyclohex-3-ene-1-carbonyl)oxyphenyl]propan-2-yl]phenyl] 3,4-dimethylcyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.29266 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.29994 226.4
[M+Na]+ 523.28188 239.8
[M+NH4]+ 518.32648 232.7
[M+K]+ 539.25582 231.8
[M-H]- 499.28538 233.7
[M+Na-2H]- 521.26733 234.1
[M]+ 500.29211 230.6
[M]- 500.29321 230.6
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.