CID 5281116

Erucic acid

Structural Information

Molecular Formula
C22H42O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
InChIKey
DPUOLQHDNGRHBS-KTKRTIGZSA-N
Compound name
(Z)-docos-13-enoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

342
References

110929
Patents

338.31848 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.32576 193.8
[M+Na]+ 361.30770 200.4
[M+NH4]+ 356.35230 198.4
[M+K]+ 377.28164 191.6
[M-H]- 337.31120 191.5
[M+Na-2H]- 359.29315 192.7
[M]+ 338.31793 193.7
[M]- 338.31903 193.7
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