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]+ 325.310106 192.6
[M+Na]+ 347.292048 193.0
[M-H]- 323.295554 189.1
[M+NH4]+ 342.336653 206.1
[M+K]+ 363.265988 189.6
[M+H-H2O]+ 307.300090 186.1
[M+HCOO]- 369.301031 206.9
[M+CH3COO]- 383.316681 214.3
[M+Na-2H]- 345.277496 186.2
[M]+ 324.30228142 196.5
[M]- 324.30337858 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.