CID 44559173

(10e,15z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

Structural Information

Molecular Formula
C18H32O5
SMILES
CC/C=C\CC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+
InChIKey
MKYUCBXUUSZMQB-MKZMYESJSA-N
Compound name
(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

40
Patents

328.22498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.232256 186.9
[M+Na]+ 351.214198 187.2
[M-H]- 327.217704 179.5
[M+NH4]+ 346.258803 197.7
[M+K]+ 367.188138 183.2
[M+H-H2O]+ 311.222240 180.7
[M+HCOO]- 373.223181 198.4
[M+CH3COO]- 387.238831 202.7
[M+Na-2H]- 349.199646 180.6
[M]+ 328.22443142 187.3
[M]- 328.22552858 187.3
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