CID 6857837

N-methyl-n-oleoyltaurine

Structural Information

Molecular Formula

C₂₁H₄₁NO₄S

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O

InChI

InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10-

InChIKey

GXJQMKFJQFGQKV-KHPPLWFESA-N

Compound name

2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 4
References: 12635
Patents: 403.27563 Da
Monoisotopic Mass: 6.1
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	204.2
[M+Na]+	426.264848	204.8
[M-H]-	402.268354	201.8
[M+NH4]+	421.309453	215.8
[M+K]+	442.238788	200.4
[M+H-H2O]+	386.272890	196.4
[M+HCOO]-	448.273831	223.8
[M+CH3COO]-	462.289481	225.6
[M+Na-2H]-	424.250296	199.9
[M]+	403.27508142	213.3
[M]-	403.27617858	213.3

Literature stripe

literature stripe

Patent stripe

patents stripe