CID 95560761

33120-34-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.19574 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.203016 201.4
[M+Na]+ 442.184958 210.1
[M-H]- 418.188464 208.0
[M+NH4]+ 437.229563 208.2
[M+K]+ 458.158898 203.9
[M+H-H2O]+ 402.193000 189.2
[M+HCOO]- 464.193941 220.0
[M+CH3COO]- 478.209591 210.1
[M+Na-2H]- 440.170406 203.1
[M]+ 419.19519142 206.4
[M]- 419.19628858 206.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.