CID 19989378

Schembl41759

Structural Information

Molecular Formula

C₂₂H₄₂O₆

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(C(C(=O)O)O)O

InChI

InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-22(27)20(24)19(23)21(25)26/h19-20,23-24H,2-18H2,1H3,(H,25,26)

InChIKey

DINYUMTWTRUPAS-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-4-octadecoxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 562
Patents: 402.29813 Da
Monoisotopic Mass: 7.3
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]+	403.305406	207.6
[M+Na]+	425.287348	211.8
[M-H]-	401.290854	199.4
[M+NH4]+	420.331953	207.1
[M+K]+	441.261288	203.3
[M+H-H2O]+	385.295390	200.2
[M+HCOO]-	447.296331	208.5
[M+CH3COO]-	461.311981	220.1
[M+Na-2H]-	423.272796	200.0
[M]+	402.29758142	205.0
[M]-	402.29867858	205.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.