CID 3084816

41161-54-0

Structural Information

Molecular Formula
C30H33ClO4
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(=O)OC3=CC=C(C=C3)CCCCC)Cl
InChI
InChI=1S/C30H33ClO4/c1-3-5-7-9-22-11-15-24(16-12-22)29(32)35-28-20-17-25(21-27(28)31)30(33)34-26-18-13-23(14-19-26)10-8-6-4-2/h11-21H,3-10H2,1-2H3
InChIKey
ANVGYLDROLBYEZ-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 3-chloro-4-(4-pentylbenzoyl)oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

492.20673 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.21401 223.8
[M+Na]+ 515.19595 239.2
[M+NH4]+ 510.24055 230.1
[M+K]+ 531.16989 228.6
[M-H]- 491.19945 229.6
[M+Na-2H]- 513.18140 231.9
[M]+ 492.20618 228.1
[M]- 492.20728 228.1
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