CID 135429701

7-quinolinecarboxamide, n-[6-amino-3-[(4-fluorophenyl)methyl]-3h-purin-8-yl]-8-hydroxy-

Structural Information

Molecular Formula
C22H16FN7O2
SMILES
C1=CC2=C(C(=C(C=C2)C(=O)NC3=NC4=C(N3)C(=N)N=CN4CC5=CC=C(C=C5)F)O)N=C1
InChI
InChI=1S/C22H16FN7O2/c23-14-6-3-12(4-7-14)10-30-11-26-19(24)17-20(30)28-22(27-17)29-21(32)15-8-5-13-2-1-9-25-16(13)18(15)31/h1-9,11,24,31H,10H2,(H2,27,28,29,32)
InChIKey
VNHSVUNPDNYCMF-UHFFFAOYSA-N
Compound name
N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.13495 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.14223 199.3
[M+Na]+ 452.12417 209.6
[M-H]- 428.12767 202.6
[M+NH4]+ 447.16877 203.9
[M+K]+ 468.09811 199.6
[M+H-H2O]+ 412.13221 186.7
[M+HCOO]- 474.13315 214.4
[M+CH3COO]- 488.14880 206.6
[M+Na-2H]- 450.10962 204.7
[M]+ 429.13440 198.3
[M]- 429.13550 198.3
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.