CID 44152468

93983-17-6

Structural Information

Molecular Formula

C₁₈H₃₈O₇

SMILES

CCC(CO)(CO)COCC(CC)(CO)COCC(CC)(CO)CO

InChI

InChI=1S/C18H38O7/c1-4-16(7-19,8-20)12-24-14-18(6-3,11-23)15-25-13-17(5-2,9-21)10-22/h19-23H,4-15H2,1-3H3

InChIKey

AJXQSAYQHHODGY-UHFFFAOYSA-N

Compound name

2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-2-(hydroxymethyl)butoxy]methyl]-2-ethylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 366.26175 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]+	367.269026	192.5
[M+Na]+	389.250968	192.9
[M-H]-	365.254474	178.4
[M+NH4]+	384.295573	178.6
[M+K]+	405.224908	190.8
[M+H-H2O]+	349.259010	187.4
[M+HCOO]-	411.259951	195.0
[M+CH3COO]-	425.275601	206.4
[M+Na-2H]-	387.236416	194.8
[M]+	366.26120142	185.1
[M]-	366.26229858	185.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe