CID 61077

132-43-4

Structural Information

Molecular Formula

C₂₄H₄₇NO₄S

SMILES

CCCCCCCCCCCCCCCC(=O)N(CCS(=O)(=O)O)C1CCCCC1

InChI

InChI=1S/C24H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)25(21-22-30(27,28)29)23-18-15-14-16-19-23/h23H,2-22H2,1H3,(H,27,28,29)

InChIKey

CTOCCMSWCJDJBM-UHFFFAOYSA-N

Compound name

2-[cyclohexyl(hexadecanoyl)amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 445.32257 Da
Monoisotopic Mass: 7.7
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]+	446.32985	212.5
[M+Na]+	468.31179	215.7
[M+NH4]+	463.35639	216.1
[M+K]+	484.28573	208.1
[M-H]-	444.31529	211.0
[M+Na-2H]-	466.29724	211.3
[M]+	445.32202	212.4
[M]-	445.32312	212.4

Literature stripe

literature stripe

Patent stripe

patents stripe