CID 612938

P-phenylene bis(p-heptyloxybenzoate)

Structural Information

Molecular Formula
C34H42O6
SMILES
CCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCCCCCC
InChI
InChI=1S/C34H42O6/c1-3-5-7-9-11-25-37-29-17-13-27(14-18-29)33(35)39-31-21-23-32(24-22-31)40-34(36)28-15-19-30(20-16-28)38-26-12-10-8-6-4-2/h13-24H,3-12,25-26H2,1-2H3
InChIKey
WJBGUYCWAUPZAP-UHFFFAOYSA-N
Compound name
[4-(4-heptoxybenzoyl)oxyphenyl] 4-heptoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

546.29816 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.30544 241.6
[M+Na]+ 569.28738 242.1
[M-H]- 545.29088 248.6
[M+NH4]+ 564.33198 245.2
[M+K]+ 585.26132 237.6
[M+H-H2O]+ 529.29542 228.6
[M+HCOO]- 591.29636 259.4
[M+CH3COO]- 605.31201 250.9
[M+Na-2H]- 567.27283 236.9
[M]+ 546.29761 251.0
[M]- 546.29871 251.0
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