CID 91719575

Obbfuhcazifxgp-uhfffaoysa-n

Structural Information

Molecular Formula
C32H54O4
SMILES
CCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OC(C)CCC(C)C
InChI
InChI=1S/C32H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-35-31(33)29-22-19-20-23-30(29)32(34)36-28(4)25-24-27(2)3/h19-20,22-23,27-28H,5-18,21,24-26H2,1-4H3
InChIKey
OBBFUHCAZIFXGP-UHFFFAOYSA-N
Compound name
1-O-heptadecyl 2-O-(5-methylhexan-2-yl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.40222 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.409496 239.6
[M+Na]+ 525.391438 237.5
[M-H]- 501.394944 239.3
[M+NH4]+ 520.436043 227.7
[M+K]+ 541.365378 233.1
[M+H-H2O]+ 485.399480 229.7
[M+HCOO]- 547.400421 230.7
[M+CH3COO]- 561.416071 248.5
[M+Na-2H]- 523.376886 230.0
[M]+ 502.40167142 249.9
[M]- 502.40276858 249.9
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.