CID 113576

Benzoic acid, 4-(tetradecyloxy)-, 4-(2-methylbutyl)phenyl ester

Structural Information

Molecular Formula
C32H48O3
SMILES
CCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CC(C)CC
InChI
InChI=1S/C32H48O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-25-34-30-23-19-29(20-24-30)32(33)35-31-21-17-28(18-22-31)26-27(3)5-2/h17-24,27H,4-16,25-26H2,1-3H3
InChIKey
LUPNBXSIUBNAJF-UHFFFAOYSA-N
Compound name
[4-(2-methylbutyl)phenyl] 4-tetradecoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

480.36035 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.36763 231.1
[M+Na]+ 503.34957 231.0
[M-H]- 479.35307 234.6
[M+NH4]+ 498.39417 238.3
[M+K]+ 519.32351 225.2
[M+H-H2O]+ 463.35761 220.0
[M+HCOO]- 525.35855 247.8
[M+CH3COO]- 539.37420 243.4
[M+Na-2H]- 501.33502 225.3
[M]+ 480.35980 239.2
[M]- 480.36090 239.2
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.