CID 197706

Donitriptan

Structural Information

Molecular Formula
C23H25N5O2
SMILES
C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN
InChI
InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2
InChIKey
SOHCKWZVTCTQBG-UHFFFAOYSA-N
Compound name
4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

1142
Patents

403.20084 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20812 198.3
[M+Na]+ 426.19006 205.5
[M-H]- 402.19356 199.8
[M+NH4]+ 421.23466 204.4
[M+K]+ 442.16400 195.7
[M+H-H2O]+ 386.19810 180.2
[M+HCOO]- 448.19904 209.3
[M+CH3COO]- 462.21469 203.4
[M+Na-2H]- 424.17551 196.9
[M]+ 403.20029 189.9
[M]- 403.20139 189.9
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