CID 44225261

Chembl564436

Structural Information

Molecular Formula
C25H26ClN3O2
SMILES
CN1CCC(=O)[C@]2(C1)[C@H]([C@@H]3CCCN3[C@]24C5=CC=CC=C5NC4=O)C6=CC=CC=C6Cl
InChI
InChI=1S/C25H26ClN3O2/c1-28-14-12-21(30)24(15-28)22(16-7-2-4-9-18(16)26)20-11-6-13-29(20)25(24)17-8-3-5-10-19(17)27-23(25)31/h2-5,7-10,20,22H,6,11-15H2,1H3,(H,27,31)/t20-,22-,24+,25-/m0/s1
InChIKey
YRFNYDDDNIASQE-INWJIATQSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

435.17136 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.17864 210.4
[M+Na]+ 458.16058 219.4
[M-H]- 434.16408 218.1
[M+NH4]+ 453.20518 227.6
[M+K]+ 474.13452 209.9
[M+H-H2O]+ 418.16862 200.3
[M+HCOO]- 480.16956 216.0
[M+CH3COO]- 494.18521 217.9
[M+Na-2H]- 456.14603 203.4
[M]+ 435.17081 206.0
[M]- 435.17191 206.0
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

No patent data available for this compound.