CID 10069117

Auda

Structural Information

Molecular Formula

C₂₃H₄₀N₂O₃

SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)

InChIKey

XLGSEOAVLVTJDH-UHFFFAOYSA-N

Compound name

12-(1-adamantylcarbamoylamino)dodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 76
References: 702
Patents: 392.3039 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]+	393.31118	198.5
[M+Na]+	415.29312	193.6
[M-H]-	391.29662	189.3
[M+NH4]+	410.33772	214.8
[M+K]+	431.26706	189.7
[M+H-H2O]+	375.30116	191.4
[M+HCOO]-	437.30210	201.0
[M+CH3COO]-	451.31775	231.7
[M+Na-2H]-	413.27857	203.5
[M]+	392.30335	199.7
[M]-	392.30445	199.7

Literature stripe

literature stripe

Patent stripe

patents stripe