CID 110691

Octadecylsuccinic acid

Structural Information

Molecular Formula
C22H42O4
SMILES
CCCCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O
InChI
InChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h20H,2-19H2,1H3,(H,23,24)(H,25,26)
InChIKey
ZPJDFKVKOFGAFV-UHFFFAOYSA-N
Compound name
2-octadecylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1878
Patents

370.30832 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.315596 202.4
[M+Na]+ 393.297538 201.8
[M-H]- 369.301044 196.9
[M+NH4]+ 388.342143 201.7
[M+K]+ 409.271478 197.9
[M+H-H2O]+ 353.305580 195.1
[M+HCOO]- 415.306521 207.7
[M+CH3COO]- 429.322171 218.3
[M+Na-2H]- 391.282986 196.3
[M]+ 370.30777142 208.3
[M]- 370.30886858 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe