CID 46909666

Azd-4316

Structural Information

Molecular Formula
C25H31N5O
SMILES
CC(C)CCN1C2=C(C=C(C=C2)CN)N=C1CN3C4=CC=CC=C4CN(C3=O)C5CC5
InChI
InChI=1S/C25H31N5O/c1-17(2)11-12-28-23-10-7-18(14-26)13-21(23)27-24(28)16-30-22-6-4-3-5-19(22)15-29(25(30)31)20-8-9-20/h3-7,10,13,17,20H,8-9,11-12,14-16,26H2,1-2H3
InChIKey
SIFAULUPFCKXAX-UHFFFAOYSA-N
Compound name
1-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-cyclopropyl-4H-quinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

417.25287 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.26015 213.7
[M+Na]+ 440.24209 223.0
[M-H]- 416.24559 219.3
[M+NH4]+ 435.28669 217.5
[M+K]+ 456.21603 213.0
[M+H-H2O]+ 400.25013 202.7
[M+HCOO]- 462.25107 227.7
[M+CH3COO]- 476.26672 220.3
[M+Na-2H]- 438.22754 211.3
[M]+ 417.25232 216.6
[M]- 417.25342 216.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe