CID 131751506

Crithmumdiol

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

CCCCCCC/C=C/C(C#C/C=C/C(C=C)O)O

InChI

InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10-11,13-14,16-19H,2-3,5-9H2,1H3/b13-11+,14-10+

InChIKey

LCHMNLCUPRABCV-CKNIOMRDSA-N

Compound name

(4E,9E)-heptadeca-1,4,9-trien-6-yne-3,8-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 262.19327 Da
Monoisotopic Mass: 4.6
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]+	263.20055	168.2
[M+Na]+	285.18249	173.7
[M-H]-	261.18599	164.2
[M+NH4]+	280.22709	182.1
[M+K]+	301.15643	168.1
[M+H-H2O]+	245.19053	156.9
[M+HCOO]-	307.19147	179.8
[M+CH3COO]-	321.20712	200.5
[M+Na-2H]-	283.16794	166.0
[M]+	262.19272	163.2
[M]-	262.19382	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe