CID 87091217

(9z,12r)-12,18-dihydroxyoctadecenoate

Structural Information

Molecular Formula

C₁₈H₃₄O₄

SMILES

C(CCC/C=C\C[C@@H](CCCCCCO)O)CCCC(=O)O

InChI

InChI=1S/C18H34O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h5,9,17,19-20H,1-4,6-8,10-16H2,(H,21,22)/b9-5-/t17-/m0/s1

InChIKey

CZPHPIIPERYZSA-OOYWPUHTSA-N

Compound name

(Z,12R)-12,18-dihydroxyoctadec-9-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 314.2457 Da
Monoisotopic Mass: 4.1
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]+	315.252976	184.6
[M+Na]+	337.234918	185.6
[M-H]-	313.238424	178.4
[M+NH4]+	332.279523	196.9
[M+K]+	353.208858	181.2
[M+H-H2O]+	297.242960	178.1
[M+HCOO]-	359.243901	199.2
[M+CH3COO]-	373.259551	202.6
[M+Na-2H]-	335.220366	181.3
[M]+	314.24515142	187.6
[M]-	314.24624858	187.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe