CID 6918107

Cilansetron

Structural Information

Molecular Formula
C20H21N3O
SMILES
CC1=NC=CN1C[C@H]2CCC3=C(C2=O)C4=CC=CC5=C4N3CCC5
InChI
InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1
InChIKey
NCNFDKWULDWJDS-OAHLLOKOSA-N
Compound name
(12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

36
References

2446
Patents

319.16846 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.17574 177.3
[M+Na]+ 342.15768 186.4
[M-H]- 318.16118 182.3
[M+NH4]+ 337.20228 194.5
[M+K]+ 358.13162 179.6
[M+H-H2O]+ 302.16572 167.7
[M+HCOO]- 364.16666 192.4
[M+CH3COO]- 378.18231 187.6
[M+Na-2H]- 340.14313 177.7
[M]+ 319.16791 177.8
[M]- 319.16901 177.8
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