CID 5282972

12s-hydroxy-16-heptadecynoic acid

Structural Information

Molecular Formula

C₁₇H₃₀O₃

SMILES

C#CCCC[C@H](CCCCCCCCCCC(=O)O)O

InChI

InChI=1S/C17H30O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h1,16,18H,3-15H2,(H,19,20)/t16-/m1/s1

InChIKey

HBFCVDJQUPEEIC-MRXNPFEDSA-N

Compound name

(12S)-12-hydroxyheptadec-16-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 282.21948 Da
Monoisotopic Mass: 4.7
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]+	283.226756	169.4
[M+Na]+	305.208698	174.0
[M-H]-	281.212204	165.1
[M+NH4]+	300.253303	182.3
[M+K]+	321.182638	170.0
[M+H-H2O]+	265.216740	157.7
[M+HCOO]-	327.217681	180.9
[M+CH3COO]-	341.233331	206.1
[M+Na-2H]-	303.194146	167.5
[M]+	282.21893142	167.2
[M]-	282.22002858	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe