CID 5312510

3,6,9,12,15-octadecapentaenoic acid

Structural Information

Molecular Formula
C18H26O2
SMILES
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(=O)O
InChI
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+,13-12+,16-15+
InChIKey
LYJOUWBWJDKKEF-RCHUDCCISA-N
Compound name
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

274.19327 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20055 171.8
[M+Na]+ 297.18249 175.6
[M-H]- 273.18599 168.9
[M+NH4]+ 292.22709 187.5
[M+K]+ 313.15643 169.1
[M+H-H2O]+ 257.19053 165.9
[M+HCOO]- 319.19147 190.9
[M+CH3COO]- 333.20712 197.0
[M+Na-2H]- 295.16794 170.9
[M]+ 274.19272 173.4
[M]- 274.19382 173.4
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