CID 208864

Hexanedioic acid, octadecyl ester

Structural Information

Molecular Formula
C24H46O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)O
InChI
InChI=1S/C24H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-24(27)21-18-17-20-23(25)26/h2-22H2,1H3,(H,25,26)
InChIKey
ABXNBKQSDWIZQP-UHFFFAOYSA-N
Compound name
6-octadecoxy-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

398.3396 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.34688 210.5
[M+Na]+ 421.32882 209.8
[M-H]- 397.33232 206.0
[M+NH4]+ 416.37342 211.3
[M+K]+ 437.30276 205.8
[M+H-H2O]+ 381.33686 202.6
[M+HCOO]- 443.33780 220.0
[M+CH3COO]- 457.35345 225.2
[M+Na-2H]- 419.31427 205.2
[M]+ 398.33905 219.7
[M]- 398.34015 219.7
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