CID 171378686

Awzrpyzjccjqiq-uhfffaoysa-n

Structural Information

Molecular Formula
C24H21N5O3
SMILES
CN1CC(N(C(=O)C2=CN=C(N=C21)OC3=CC=C(C=C3)C4=CN=CO4)C)C5=CC=CC=C5
InChI
InChI=1S/C24H21N5O3/c1-28-14-20(16-6-4-3-5-7-16)29(2)23(30)19-12-26-24(27-22(19)28)32-18-10-8-17(9-11-18)21-13-25-15-31-21/h3-13,15,20H,14H2,1-2H3
InChIKey
AWZRPYZJCCJQIQ-UHFFFAOYSA-N
Compound name
6,9-dimethyl-2-[4-(1,3-oxazol-5-yl)phenoxy]-7-phenyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.16443 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.17171 208.2
[M+Na]+ 450.15365 217.2
[M-H]- 426.15715 217.6
[M+NH4]+ 445.19825 211.9
[M+K]+ 466.12759 214.9
[M+H-H2O]+ 410.16169 193.8
[M+HCOO]- 472.16263 221.6
[M+CH3COO]- 486.17828 215.9
[M+Na-2H]- 448.13910 208.1
[M]+ 427.16388 207.5
[M]- 427.16498 207.5
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.