CID 6912864

Ethanesulfonic acid, 2-(methyl-9-octadecenylamino)-, sodium salt, (z)-

Structural Information

Molecular Formula
C21H43NO3S
SMILES
CCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O
InChI
InChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25)/b11-10-
InChIKey
JACPTQMMZGZAOL-KHPPLWFESA-N
Compound name
2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3504
Patents

389.29636 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.30364 202.0
[M+Na]+ 412.28558 202.6
[M-H]- 388.28908 199.5
[M+NH4]+ 407.33018 213.7
[M+K]+ 428.25952 197.7
[M+H-H2O]+ 372.29362 194.1
[M+HCOO]- 434.29456 215.1
[M+CH3COO]- 448.31021 224.4
[M+Na-2H]- 410.27103 198.5
[M]+ 389.29581 211.0
[M]- 389.29691 211.0
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