CID 169099

Lac tech

Structural Information

Molecular Formula

C₂₄H₄₆O₇S

SMILES

CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(=O)(=O)O

InChI

InChI=1S/C24H46O7S/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4/h20-22H,5-19H2,1-4H3,(H,27,28,29)

InChIKey

QANVQYKQPMHTAM-UHFFFAOYSA-N

Compound name

1,4-bis(8-methylnonoxy)-1,4-dioxobutane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 339
Patents: 478.29642 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]+	479.30370	223.6
[M+Na]+	501.28564	228.8
[M-H]-	477.28914	218.5
[M+NH4]+	496.33024	231.5
[M+K]+	517.25958	228.3
[M+H-H2O]+	461.29368	224.3
[M+HCOO]-	523.29462	226.2
[M+CH3COO]-	537.31027	234.9
[M+Na-2H]-	499.27109	212.2
[M]+	478.29587	226.6
[M]-	478.29697	226.6

Literature stripe

literature stripe

Patent stripe

patents stripe