CID 135446918

1,3-diamino-8-(3,4,5-trimethoxyphenyl)-8,9-dihydrocyclopenta[[?]:[?]]pyrido[[?]]pyrimidin-6-one

Structural Information

Molecular Formula
C19H19N5O4
SMILES
COC1=CC(=CC(=C1OC)OC)C2CC3=C4C(=NC(=N)N=C4NC(=O)C3=C2)N
InChI
InChI=1S/C19H19N5O4/c1-26-12-6-9(7-13(27-2)15(12)28-3)8-4-10-11(5-8)18(25)23-17-14(10)16(20)22-19(21)24-17/h5-8H,4H2,1-3H3,(H4,20,21,22,23,24,25)
InChIKey
XYWYYWVLZIFWJE-UHFFFAOYSA-N
Compound name
13-amino-11-imino-4-(3,4,5-trimethoxyphenyl)-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1,5,9,12-tetraen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.1437 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15098 190.1
[M+Na]+ 404.13292 201.6
[M-H]- 380.13642 195.1
[M+NH4]+ 399.17752 200.9
[M+K]+ 420.10686 195.6
[M+H-H2O]+ 364.14096 180.6
[M+HCOO]- 426.14190 209.6
[M+CH3COO]- 440.15755 200.2
[M+Na-2H]- 402.11837 193.1
[M]+ 381.14315 194.1
[M]- 381.14425 194.1
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.