CID 5312317

18-methyl-5,9-eicosadienoic acid

Structural Information

Molecular Formula
C21H38O2
SMILES
CCC(C)CCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C21H38O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h4-5,11,13,20H,3,6-10,12,14-19H2,1-2H3,(H,22,23)/b5-4-,13-11-
InChIKey
ZCRBEWRYMZXYQH-AMGMABBJSA-N
Compound name
(5Z,9Z)-18-methylicosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

322.28717 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.29445 190.4
[M+Na]+ 345.27639 191.6
[M-H]- 321.27989 186.8
[M+NH4]+ 340.32099 204.1
[M+K]+ 361.25033 186.6
[M+H-H2O]+ 305.28443 183.7
[M+HCOO]- 367.28537 206.9
[M+CH3COO]- 381.30102 211.2
[M+Na-2H]- 343.26184 186.5
[M]+ 322.28662 194.8
[M]- 322.28772 194.8
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