CID 3853917

861820-69-1

Structural Information

Molecular Formula
C22H23N5O3
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2NCC4=CC=C(C=C4)OC)N(C(=O)NC3=O)C
InChI
InChI=1S/C22H23N5O3/c1-14-5-4-6-16(11-14)13-27-18-19(26(2)22(29)25-20(18)28)24-21(27)23-12-15-7-9-17(30-3)10-8-15/h4-11H,12-13H2,1-3H3,(H,23,24)(H,25,28,29)
InChIKey
XEMAZDORZZFBGP-UHFFFAOYSA-N
Compound name
8-[(4-methoxyphenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.18008 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18736 199.9
[M+Na]+ 428.16930 211.2
[M-H]- 404.17280 205.9
[M+NH4]+ 423.21390 207.4
[M+K]+ 444.14324 203.2
[M+H-H2O]+ 388.17734 188.3
[M+HCOO]- 450.17828 219.3
[M+CH3COO]- 464.19393 209.2
[M+Na-2H]- 426.15475 202.1
[M]+ 405.17953 204.9
[M]- 405.18063 204.9
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

No patent data available for this compound.