CID 3016215

Calcium lauroyl taurate

Structural Information

Molecular Formula

C₁₄H₂₉NO₄S

SMILES

CCCCCCCCCCCC(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)

InChIKey

KCFRUUYAXCDZNZ-UHFFFAOYSA-N

Compound name

2-(dodecanoylamino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 2009
Patents: 307.18173 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	308.18901	175.0
[M+Na]+	330.17095	177.9
[M-H]-	306.17445	172.3
[M+NH4]+	325.21555	189.1
[M+K]+	346.14489	174.3
[M+H-H2O]+	290.17899	168.4
[M+HCOO]-	352.17993	189.0
[M+CH3COO]-	366.19558	203.2
[M+Na-2H]-	328.15640	174.4
[M]+	307.18118	180.8
[M]-	307.18228	180.8

Literature stripe

literature stripe

Patent stripe

patents stripe