CID 68867

Cinitapride

Structural Information

Molecular Formula
C21H30N4O4
SMILES
CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N
InChI
InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)
InChIKey
ZDLBNXXKDMLZMF-UHFFFAOYSA-N
Compound name
4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

31
References

1486
Patents

402.2267 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.23398 195.6
[M+Na]+ 425.21592 204.9
[M+NH4]+ 420.26052 201.1
[M+K]+ 441.18986 201.7
[M-H]- 401.21942 201.9
[M+Na-2H]- 423.20137 200.3
[M]+ 402.22615 198.1
[M]- 402.22725 198.1
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