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

205
Patents

398.3396 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.346876 210.5
[M+Na]+ 421.328818 209.8
[M-H]- 397.332324 206.0
[M+NH4]+ 416.373423 211.3
[M+K]+ 437.302758 205.8
[M+H-H2O]+ 381.336860 202.6
[M+HCOO]- 443.337801 220.0
[M+CH3COO]- 457.353451 225.2
[M+Na-2H]- 419.314266 205.2
[M]+ 398.33905142 219.7
[M]- 398.34014858 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