CID 3022710

Ns00062819

Structural Information

Molecular Formula

C₂₁H₄₁NO₄S

SMILES

CCCCCCCCCCCCCCCCCC(NC(=O)C=C)S(=O)(=O)O

InChI

InChI=1S/C21H41NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27(24,25)26)22-20(23)4-2/h4,21H,2-3,5-19H2,1H3,(H,22,23)(H,24,25,26)

InChIKey

ZELMCNGBZNDREZ-UHFFFAOYSA-N

Compound name

1-(prop-2-enoylamino)octadecane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 403.27563 Da
Monoisotopic Mass: 8.0
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]+	404.282906	203.8
[M+Na]+	426.264848	203.7
[M-H]-	402.268354	199.8
[M+NH4]+	421.309453	211.6
[M+K]+	442.238788	198.5
[M+H-H2O]+	386.272890	196.2
[M+HCOO]-	448.273831	220.1
[M+CH3COO]-	462.289481	223.8
[M+Na-2H]-	424.250296	199.1
[M]+	403.27508142	210.9
[M]-	403.27617858	210.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.