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
5
Annotation Hits

4
References

8747
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 204.1
[M+Na]+ 426.26485 207.7
[M+NH4]+ 421.30945 216.8
[M+K]+ 442.23879 200.4
[M-H]- 402.26835 200.1
[M+Na-2H]- 424.25030 201.3
[M]+ 403.27508 203.3
[M]- 403.27618 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe