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]+ 420.203016 202.9
[M+Na]+ 442.184958 212.9
[M-H]- 418.188464 209.7
[M+NH4]+ 437.229563 210.1
[M+K]+ 458.158898 206.0
[M+H-H2O]+ 402.193000 190.6
[M+HCOO]- 464.193941 222.4
[M+CH3COO]- 478.209591 212.0
[M+Na-2H]- 440.170406 204.7
[M]+ 419.19519142 208.9
[M]- 419.19628858 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.