CID 6437033

Sodium n-oleoyltaurate

Structural Information

Molecular Formula
C20H39NO4S
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-
InChIKey
KOGRJTUIKPMZEJ-KTKRTIGZSA-N
Compound name
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

136
Patents

389.25998 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.26726 200.2
[M+Na]+ 412.24920 203.8
[M+NH4]+ 407.29380 210.6
[M+K]+ 428.22314 196.2
[M-H]- 388.25270 196.0
[M+Na-2H]- 410.23465 197.4
[M]+ 389.25943 199.3
[M]- 389.26053 199.3
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