CID 10873617

Chloropretadalafil

Structural Information

Molecular Formula
C22H19ClN2O5
SMILES
COC(=O)[C@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
InChI
InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3/t16-,21-/m1/s1
InChIKey
JUKHNCNDFOAFLT-IIBYNOLFSA-N
Compound name
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

69
Patents

426.09824 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10552 196.3
[M+Na]+ 449.08746 210.0
[M+NH4]+ 444.13206 203.1
[M+K]+ 465.06140 207.7
[M-H]- 425.09096 201.1
[M+Na-2H]- 447.07291 197.7
[M]+ 426.09769 199.8
[M]- 426.09879 199.8
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