CID 199842

5096-28-6

Structural Information

Molecular Formula
C24H27N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(CC3=CC=CC=C3)CC4=CC=CC=C4)O
InChI
InChI=1S/C24H27N5O3/c1-26-22-21(23(31)27(2)24(26)32)29(17-25-22)16-20(30)15-28(13-18-9-5-3-6-10-18)14-19-11-7-4-8-12-19/h3-12,17,20,30H,13-16H2,1-2H3
InChIKey
FBFMWXKTHIEXGH-UHFFFAOYSA-N
Compound name
7-[3-(dibenzylamino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2114 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.21868 205.7
[M+Na]+ 456.20062 214.0
[M-H]- 432.20412 212.1
[M+NH4]+ 451.24522 211.9
[M+K]+ 472.17456 207.5
[M+H-H2O]+ 416.20866 193.3
[M+HCOO]- 478.20960 223.9
[M+CH3COO]- 492.22525 214.0
[M+Na-2H]- 454.18607 206.9
[M]+ 433.21085 211.0
[M]- 433.21195 211.0
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.