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
10
Annotation Hits

344
References

118461
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 195.6
[M+Na]+ 361.30770 196.1
[M-H]- 337.31120 191.5
[M+NH4]+ 356.35230 208.6
[M+K]+ 377.28164 191.0
[M+H-H2O]+ 321.31574 188.3
[M+HCOO]- 383.31668 212.4
[M+CH3COO]- 397.33233 214.9
[M+Na-2H]- 359.29315 192.4
[M]+ 338.31793 201.8
[M]- 338.31903 201.8
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.