CID 5283009

13-ho-18c acid

Structural Information

Molecular Formula

C₁₈H₃₂O₄

SMILES

CCCCCC(/C=C/C(=O)CCCCCCCCC(=O)O)O

InChI

InChI=1S/C18H32O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h14-16,19H,2-13H2,1H3,(H,21,22)/b15-14+

InChIKey

CZGIUGHMJZYXNX-CCEZHUSRSA-N

Compound name

(E)-13-hydroxy-10-oxooctadec-11-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 13
Patents: 312.23007 Da
Monoisotopic Mass: 4.2
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]+	313.237346	183.2
[M+Na]+	335.219288	184.7
[M-H]-	311.222794	178.6
[M+NH4]+	330.263893	196.1
[M+K]+	351.193228	181.1
[M+H-H2O]+	295.227330	176.7
[M+HCOO]-	357.228271	198.5
[M+CH3COO]-	371.243921	205.1
[M+Na-2H]-	333.204736	179.1
[M]+	312.22952142	186.8
[M]-	312.23061858	186.8

Literature stripe

literature stripe

Patent stripe

patents stripe