CID 165768

9051-49-4

Structural Information

Molecular Formula

C₁₇H₃₆O₈

SMILES

C(CO)COCC(COCCCO)(COCCCO)COCCCO

InChI

InChI=1S/C17H36O8/c18-5-1-9-22-13-17(14-23-10-2-6-19,15-24-11-3-7-20)16-25-12-4-8-21/h18-21H,1-16H2

InChIKey

AZEOMCMPNPXNDQ-UHFFFAOYSA-N

Compound name

3-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 36
Patents: 368.24103 Da
Monoisotopic Mass: -1.6
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]+	369.248306	189.0
[M+Na]+	391.230248	189.4
[M-H]-	367.233754	181.4
[M+NH4]+	386.274853	189.0
[M+K]+	407.204188	187.7
[M+H-H2O]+	351.238290	182.1
[M+HCOO]-	413.239231	205.6
[M+CH3COO]-	427.254881	206.6
[M+Na-2H]-	389.215696	190.1
[M]+	368.24048142	197.9
[M]-	368.24157858	197.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe