CID 45049631

17716-11-9

Structural Information

Molecular Formula

C₂₀H₃₇NO₃

SMILES

CCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O

InChI

InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-13-16-21-19(22)17-14-11-12-15-18(17)20(23)24/h17-18H,2-16H2,1H3,(H,21,22)(H,23,24)/t17-,18+/m1/s1

InChIKey

IDSKGQXKEMHBCK-MSOLQXFVSA-N

Compound name

cis-(1S,2R)-2-(dodecylcarbamoyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 339.27734 Da
Monoisotopic Mass: 6.2
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]+	340.284616	190.0
[M+Na]+	362.266558	189.2
[M-H]-	338.270064	189.3
[M+NH4]+	357.311163	202.1
[M+K]+	378.240498	185.7
[M+H-H2O]+	322.274600	182.3
[M+HCOO]-	384.275541	205.0
[M+CH3COO]-	398.291191	214.5
[M+Na-2H]-	360.252006	186.1
[M]+	339.27679142	188.9
[M]-	339.27788858	188.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe