CID 11970372

Schembl11442450

Structural Information

Molecular Formula

C₂₀H₃₈O₇S

SMILES

CCCCCCCCCCCCCCCCOC(=O)CC(C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C20H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-19(21)17-18(20(22)23)28(24,25)26/h18H,2-17H2,1H3,(H,22,23)(H,24,25,26)

InChIKey

LUQRXHZJLBLBTJ-UHFFFAOYSA-N

Compound name

4-hexadecoxy-4-oxo-2-sulfobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 422.23383 Da
Monoisotopic Mass: 6.3
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]+	423.241106	203.9
[M+Na]+	445.223048	210.8
[M-H]-	421.226554	199.9
[M+NH4]+	440.267653	209.6
[M+K]+	461.196988	200.4
[M+H-H2O]+	405.231090	196.8
[M+HCOO]-	467.232031	214.2
[M+CH3COO]-	481.247681	220.2
[M+Na-2H]-	443.208496	198.6
[M]+	422.23328142	208.8
[M]-	422.23437858	208.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe