CID 15959232

Bdbm107694

Structural Information

Molecular Formula
C22H15FN6O2
SMILES
C1=CC2=C(C(=C(C=C2)C(=O)NC3=C4C(=NC=N3)N(C=N4)CC5=CC=C(C=C5)F)O)N=C1
InChI
InChI=1S/C22H15FN6O2/c23-15-6-3-13(4-7-15)10-29-12-27-18-20(25-11-26-21(18)29)28-22(31)16-8-5-14-2-1-9-24-17(14)19(16)30/h1-9,11-12,30H,10H2,(H,25,26,28,31)
InChIKey
GJWVTWYMZBPKIQ-UHFFFAOYSA-N
Compound name
N-[9-[(4-fluorophenyl)methyl]purin-6-yl]-8-hydroxyquinoline-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

414.12405 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13133 197.2
[M+Na]+ 437.11327 207.7
[M-H]- 413.11677 201.1
[M+NH4]+ 432.15787 203.0
[M+K]+ 453.08721 198.6
[M+H-H2O]+ 397.12131 183.8
[M+HCOO]- 459.12225 212.4
[M+CH3COO]- 473.13790 205.1
[M+Na-2H]- 435.09872 202.4
[M]+ 414.12350 198.4
[M]- 414.12460 198.4
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.