CID 3084817

41161-57-3

Structural Information

Molecular Formula
C35H43ClO4
SMILES
CCCCCCCCC1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)OC(=O)C3=CC=C(C=C3)CCCCCCC)Cl
InChI
InChI=1S/C35H43ClO4/c1-3-5-7-9-11-13-15-28-18-22-30(23-19-28)39-35(38)32-25-24-31(26-33(32)36)40-34(37)29-20-16-27(17-21-29)14-12-10-8-6-4-2/h16-26H,3-15H2,1-2H3
InChIKey
PVPLJWOWXVOSPP-UHFFFAOYSA-N
Compound name
(4-octylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

562.285 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.29228 246.2
[M+Na]+ 585.27422 248.6
[M-H]- 561.27772 253.3
[M+NH4]+ 580.31882 250.7
[M+K]+ 601.24816 240.7
[M+H-H2O]+ 545.28226 234.4
[M+HCOO]- 607.28320 258.9
[M+CH3COO]- 621.29885 254.2
[M+Na-2H]- 583.25967 239.6
[M]+ 562.28445 256.2
[M]- 562.28555 256.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe