CID 6913035

Sodium linoleoyl methyl taurate

Structural Information

Molecular Formula
C21H39NO4S
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChI
InChI=1S/C21H39NO4S/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/h7-8,10-11H,3-6,9,12-20H2,1-2H3,(H,24,25,26)/b8-7-,11-10-
InChIKey
YAJCQJDXKROOIF-NQLNTKRDSA-N
Compound name
2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

401.25998 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.26726 203.1
[M+Na]+ 424.24920 204.0
[M-H]- 400.25270 200.8
[M+NH4]+ 419.29380 214.3
[M+K]+ 440.22314 199.0
[M+H-H2O]+ 384.25724 195.5
[M+HCOO]- 446.25818 222.7
[M+CH3COO]- 460.27383 224.2
[M+Na-2H]- 422.23465 198.8
[M]+ 401.25943 211.4
[M]- 401.26053 211.4
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

patents stripe