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

11990
Patents

403.27563 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.28291 204.2
[M+Na]+ 426.26485 204.8
[M-H]- 402.26835 201.8
[M+NH4]+ 421.30945 215.8
[M+K]+ 442.23879 200.4
[M+H-H2O]+ 386.27289 196.4
[M+HCOO]- 448.27383 223.8
[M+CH3COO]- 462.28948 225.6
[M+Na-2H]- 424.25030 199.9
[M]+ 403.27508 213.3
[M]- 403.27618 213.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.