CID 18730743

182311-45-1

Structural Information

Molecular Formula
C31H40O5
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCCCCCOC(=O)C=C
InChI
InChI=1S/C31H40O5/c1-3-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-31(33)27-16-18-28(19-17-27)34-22-7-5-6-8-23-35-30(32)4-2/h4,14-21,24-25H,2-3,5-13,22-23H2,1H3
InChIKey
YRCRSTBFFALONF-UHFFFAOYSA-N
Compound name
[4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

190
Patents

492.28757 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.29485 226.2
[M+Na]+ 515.27679 225.8
[M-H]- 491.28029 232.8
[M+NH4]+ 510.32139 232.0
[M+K]+ 531.25073 220.9
[M+H-H2O]+ 475.28483 214.5
[M+HCOO]- 537.28577 241.0
[M+CH3COO]- 551.30142 241.0
[M+Na-2H]- 513.26224 220.3
[M]+ 492.28702 228.6
[M]- 492.28812 228.6
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

patents stripe