CID 68912

Vadocaine

Structural Information

Molecular Formula
C18H28N2O2
SMILES
CC1CCCCN1CCC(=O)NC2=C(C=C(C=C2OC)C)C
InChI
InChI=1S/C18H28N2O2/c1-13-11-14(2)18(16(12-13)22-4)19-17(21)8-10-20-9-6-5-7-15(20)3/h11-12,15H,5-10H2,1-4H3,(H,19,21)
InChIKey
UJCARUGFZOJPMI-UHFFFAOYSA-N
Compound name
N-(2-methoxy-4,6-dimethylphenyl)-3-(2-methylpiperidin-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

327
Patents

304.2151 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.222376 176.0
[M+Na]+ 327.204318 180.6
[M-H]- 303.207824 180.6
[M+NH4]+ 322.248923 189.7
[M+K]+ 343.178258 177.3
[M+H-H2O]+ 287.212360 167.3
[M+HCOO]- 349.213301 194.0
[M+CH3COO]- 363.228951 210.8
[M+Na-2H]- 325.189766 175.4
[M]+ 304.21455142 175.1
[M]- 304.21564858 175.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe