CID 979733

361158-09-0

Structural Information

Molecular Formula
C18H21N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(C)C)CC(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C18H21N5O4/c1-20(2)17-19-15-14(16(25)22(4)18(26)21(15)3)23(17)10-13(24)11-6-8-12(27-5)9-7-11/h6-9H,10H2,1-5H3
InChIKey
IOKLBGMXVDETFO-UHFFFAOYSA-N
Compound name
8-(dimethylamino)-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.15936 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.166636 186.7
[M+Na]+ 394.148578 199.1
[M-H]- 370.152084 192.8
[M+NH4]+ 389.193183 197.4
[M+K]+ 410.122518 195.3
[M+H-H2O]+ 354.156620 176.7
[M+HCOO]- 416.157561 207.8
[M+CH3COO]- 430.173211 226.0
[M+Na-2H]- 392.134026 187.8
[M]+ 371.15881142 196.3
[M]- 371.15990858 196.3
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.