CID 122611584

Schembl18139751

Structural Information

Molecular Formula

C₂₁H₄₂O₄

SMILES

CCCCCCCCCCCCCCCCCOCCOCC(=O)O

InChI

InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-19-25-20-21(22)23/h2-20H2,1H3,(H,22,23)

InChIKey

BDMORUZEDWIXPZ-UHFFFAOYSA-N

Compound name

2-(2-heptadecoxyethoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 358.30832 Da
Monoisotopic Mass: 7.8
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]+	359.315596	197.8
[M+Na]+	381.297538	198.2
[M-H]-	357.301044	193.7
[M+NH4]+	376.342143	209.8
[M+K]+	397.271478	195.0
[M+H-H2O]+	341.305580	190.1
[M+HCOO]-	403.306521	215.2
[M+CH3COO]-	417.322171	217.1
[M+Na-2H]-	379.282986	195.2
[M]+	358.30777142	207.3
[M]-	358.30886858	207.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe