CID 9908783

Ic-87114

Structural Information

Molecular Formula
C22H19N7O
SMILES
CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKey
GNWHRHGTIBRNSM-UHFFFAOYSA-N
Compound name
2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

82
References

665
Patents

397.1651 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.17238 198.3
[M+Na]+ 420.15432 217.3
[M+NH4]+ 415.19892 204.3
[M+K]+ 436.12826 210.4
[M-H]- 396.15782 203.5
[M+Na-2H]- 418.13977 207.3
[M]+ 397.16455 202.6
[M]- 397.16565 202.6
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