CID 6441679

Colnelenic acid

Structural Information

Molecular Formula
C18H28O3
SMILES
CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O
InChI
InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+
InChIKey
OYKAXBUWOIRLGF-VMBRNALUSA-N
Compound name
(E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]non-8-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

24
Patents

292.20386 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 176.2
[M+Na]+ 315.19308 179.5
[M-H]- 291.19658 173.1
[M+NH4]+ 310.23768 191.1
[M+K]+ 331.16702 174.1
[M+H-H2O]+ 275.20112 169.9
[M+HCOO]- 337.20206 195.3
[M+CH3COO]- 351.21771 200.4
[M+Na-2H]- 313.17853 175.3
[M]+ 292.20331 180.0
[M]- 292.20441 180.0
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