CID 5742906

1,3-diamino-8-(3,4,5-trimethoxyphenyl)-5,7,8,9-tetrahydrocyclopenta[[?]:[?]]pyrido[[?]]pyrimidin-6-one

Structural Information

Molecular Formula
C19H21N5O4
SMILES
COC1=CC(=CC(=C1OC)OC)C2CC3=C(C2)C(=O)NC4=NC(=NC(=C34)N)N
InChI
InChI=1S/C19H21N5O4/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/h6-8H,4-5H2,1-3H3,(H5,20,21,22,23,24,25)
InChIKey
SCWPHOMGBUZQKQ-UHFFFAOYSA-N
Compound name
11,13-diamino-4-(3,4,5-trimethoxyphenyl)-8,10,12-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.15936 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16664 191.6
[M+Na]+ 406.14858 201.9
[M-H]- 382.15208 195.7
[M+NH4]+ 401.19318 202.1
[M+K]+ 422.12252 196.4
[M+H-H2O]+ 366.15662 182.2
[M+HCOO]- 428.15756 208.9
[M+CH3COO]- 442.17321 200.9
[M+Na-2H]- 404.13403 192.7
[M]+ 383.15881 194.0
[M]- 383.15991 194.0
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.