CID 52929809

9,13,17-trimethyl-5z-octadecenoic acid

Structural Information

Molecular Formula
C21H40O2
SMILES
CC(C)CCCC(C)CCCC(C)CC/C=C\CCCC(=O)O
InChI
InChI=1S/C21H40O2/c1-18(2)12-10-14-20(4)16-11-15-19(3)13-8-6-5-7-9-17-21(22)23/h5-6,18-20H,7-17H2,1-4H3,(H,22,23)/b6-5-
InChIKey
ZVEKMLFVHJFZON-WAYWQWQTSA-N
Compound name
(Z)-9,13,17-trimethyloctadec-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.30283 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.31011 192.6
[M+Na]+ 347.29205 193.0
[M-H]- 323.29555 189.1
[M+NH4]+ 342.33665 206.1
[M+K]+ 363.26599 189.6
[M+H-H2O]+ 307.30009 186.1
[M+HCOO]- 369.30103 206.9
[M+CH3COO]- 383.31668 214.3
[M+Na-2H]- 345.27750 186.2
[M]+ 324.30228 196.5
[M]- 324.30338 196.5
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.