CID 5312876

9,12,13,trihode

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-NMABCHCUSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 57
Patents: 328.22498 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.23226	186.9
[M+Na]+	351.21420	187.2
[M-H]-	327.21770	179.5
[M+NH4]+	346.25880	197.7
[M+K]+	367.18814	183.2
[M+H-H2O]+	311.22224	180.7
[M+HCOO]-	373.22318	198.4
[M+CH3COO]-	387.23883	202.7
[M+Na-2H]-	349.19965	180.6
[M]+	328.22443	187.3
[M]-	328.22553	187.3

Literature stripe

literature stripe

Patent stripe

patents stripe