CID 5312856

9-hydroxy-10e-octadecen-12-ynoic acid

Structural Information

Molecular Formula

C₁₈H₃₀O₃

SMILES

CCCCCC#C/C=C/C(CCCCCCCC(=O)O)O

InChI

InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+

InChIKey

AUBZNAUZNGCKAN-SDNWHVSQSA-N

Compound name

(E)-9-hydroxyoctadec-10-en-12-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 294.21948 Da
Monoisotopic Mass: 5.1
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]+	295.226756	174.0
[M+Na]+	317.208698	178.7
[M-H]-	293.212204	169.7
[M+NH4]+	312.253303	186.7
[M+K]+	333.182638	174.0
[M+H-H2O]+	277.216740	162.3
[M+HCOO]-	339.217681	185.4
[M+CH3COO]-	353.233331	206.2
[M+Na-2H]-	315.194146	171.5
[M]+	294.21893142	171.3
[M]-	294.22002858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe