CID 52921837

5z,16z-heneicosadienoic acid

Structural Information

Molecular Formula
C21H38O2
SMILES
CCCC/C=C\CCCCCCCCC/C=C\CCCC(=O)O
InChI
InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h5-6,16-17H,2-4,7-15,18-20H2,1H3,(H,22,23)/b6-5-,17-16-
InChIKey
WHODMRWGIAVEJR-RACUUBEBSA-N
Compound name
(5Z,16Z)-henicosa-5,16-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.28717 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.29445 189.7
[M+Na]+ 345.27639 191.0
[M-H]- 321.27989 185.9
[M+NH4]+ 340.32099 203.4
[M+K]+ 361.25033 185.5
[M+H-H2O]+ 305.28443 182.8
[M+HCOO]- 367.28537 207.1
[M+CH3COO]- 381.30102 210.4
[M+Na-2H]- 343.26184 187.1
[M]+ 322.28662 194.7
[M]- 322.28772 194.7
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

No patent data available for this compound.