CID 100143

72754-67-7

Structural Information

Molecular Formula
C23H25N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC(C3=CC=CC=C3)C4=CC=C(C=C4)OC
InChI
InChI=1S/C23H25N5O3/c1-26-21-20(22(29)27(2)23(26)30)28(15-25-21)14-13-24-19(16-7-5-4-6-8-16)17-9-11-18(31-3)12-10-17/h4-12,15,19,24H,13-14H2,1-3H3
InChIKey
PSXHWYTZGBOTRY-UHFFFAOYSA-N
Compound name
7-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.19574 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20302 202.9
[M+Na]+ 442.18496 212.9
[M-H]- 418.18846 209.7
[M+NH4]+ 437.22956 210.1
[M+K]+ 458.15890 206.0
[M+H-H2O]+ 402.19300 190.6
[M+HCOO]- 464.19394 222.4
[M+CH3COO]- 478.20959 212.0
[M+Na-2H]- 440.17041 204.7
[M]+ 419.19519 208.9
[M]- 419.19629 208.9
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.