CID 217701

Cis-decahydro-n-(2,6-dimethylphenyl)-1h-cyclohepta(b)pyridine-1-propanamide

Structural Information

Molecular Formula
C21H32N2O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CCN2CCC[C@H]3[C@@H]2CCCCC3
InChI
InChI=1S/C21H32N2O/c1-16-8-6-9-17(2)21(16)22-20(24)13-15-23-14-7-11-18-10-4-3-5-12-19(18)23/h6,8-9,18-19H,3-5,7,10-15H2,1-2H3,(H,22,24)/t18-,19-/m0/s1
InChIKey
AWGRIDQHTQWVAK-OALUTQOASA-N
Compound name
3-[(4aS,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-1-yl]-N-(2,6-dimethylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.25146 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.25874 183.4
[M+Na]+ 351.24068 192.0
[M+NH4]+ 346.28528 190.6
[M+K]+ 367.21462 185.5
[M-H]- 327.24418 187.4
[M+Na-2H]- 349.22613 187.4
[M]+ 328.25091 185.6
[M]- 328.25201 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.