CID 6437033

Oleoyltaurine

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

3
Annotation Hits: 3
References: 142
Patents: 389.25998 Da
Monoisotopic Mass: 5.9
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]+	390.26726	199.3
[M+Na]+	412.24920	200.1
[M-H]-	388.25270	195.6
[M+NH4]+	407.29380	210.2
[M+K]+	428.22314	194.5
[M+H-H2O]+	372.25724	191.8
[M+HCOO]-	434.25818	211.7
[M+CH3COO]-	448.27383	219.5
[M+Na-2H]-	410.23465	196.2
[M]+	389.25943	206.7
[M]-	389.26053	206.7

Literature stripe

literature stripe

Patent stripe

patents stripe