CID 15752020

1,2-benzenedicarboxylic acid, dihexadecyl ester

Structural Information

Molecular Formula
C40H70O4
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-43-39(41)37-33-29-30-34-38(37)40(42)44-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34H,3-28,31-32,35-36H2,1-2H3
InChIKey
WKXCGJKBBBBNPF-UHFFFAOYSA-N
Compound name
dihexadecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

614.5274 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.53468 250.0
[M+Na]+ 637.51662 257.5
[M-H]- 613.52012 234.5
[M+NH4]+ 632.56122 252.6
[M+K]+ 653.49056 256.5
[M+H-H2O]+ 597.52466 260.7
[M+HCOO]- 659.52560 260.6
[M+CH3COO]- 673.54125 269.4
[M+Na-2H]- 635.50207 235.1
[M]+ 614.52685 251.0
[M]- 614.52795 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