CID 131752979

142449-83-0

Structural Information

Molecular Formula

C₁₇H₂₂O₈

SMILES

COC(=O)CCC#CC#CC(C=C)OC1C(C(C(C(O1)CO)O)O)O

InChI

InChI=1S/C17H22O8/c1-3-11(8-6-4-5-7-9-13(19)23-2)24-17-16(22)15(21)14(20)12(10-18)25-17/h3,11-12,14-18,20-22H,1,7,9-10H2,2H3

InChIKey

AVPBONMPAMZUKG-UHFFFAOYSA-N

Compound name

methyl 8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-9-en-4,6-diynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 354.13147 Da
Monoisotopic Mass: -0.5
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]+	355.138746	176.4
[M+Na]+	377.120688	183.6
[M-H]-	353.124194	175.3
[M+NH4]+	372.165293	182.5
[M+K]+	393.094628	180.8
[M+H-H2O]+	337.128730	162.8
[M+HCOO]-	399.129671	178.4
[M+CH3COO]-	413.145321	222.5
[M+Na-2H]-	375.106136	172.3
[M]+	354.13092142	168.6
[M]-	354.13201858	168.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.