CID 3071981

4h-imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-(2-hydroxypropyl)-5-phenyl-, hydrate

Structural Information

Molecular Formula
C22H15N5O3
SMILES
C1=CC=C(C=C1)N2C3=C(C=CC=N3)C4=C(C2=O)N(C=N4)CC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H15N5O3/c28-22-20-19(24-14-25(20)13-15-8-10-17(11-9-15)27(29)30)18-7-4-12-23-21(18)26(22)16-5-2-1-3-6-16/h1-12,14H,13H2
InChIKey
DPZVVCMURSDJLD-UHFFFAOYSA-N
Compound name
3-[(4-nitrophenyl)methyl]-5-phenylimidazo[4,5-c][1,8]naphthyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

397.1175 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12478 193.3
[M+Na]+ 420.10672 202.2
[M-H]- 396.11022 200.8
[M+NH4]+ 415.15132 200.7
[M+K]+ 436.08066 190.4
[M+H-H2O]+ 380.11476 184.6
[M+HCOO]- 442.11570 212.6
[M+CH3COO]- 456.13135 217.0
[M+Na-2H]- 418.09217 201.7
[M]+ 397.11695 194.2
[M]- 397.11805 194.2
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