CID 3061135

78721-04-7

Structural Information

Molecular Formula
C19H26N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=CC=C3)CC(CN(C)C)O
InChI
InChI=1S/C19H26N6O3/c1-22(2)11-14(26)12-25-15-16(23(3)19(28)24(4)17(15)27)21-18(25)20-10-13-8-6-5-7-9-13/h5-9,14,26H,10-12H2,1-4H3,(H,20,21)
InChIKey
LSHBDFPTKFOOLZ-UHFFFAOYSA-N
Compound name
8-(benzylamino)-7-[3-(dimethylamino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.20663 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21391 193.6
[M+Na]+ 409.19585 203.2
[M-H]- 385.19935 197.8
[M+NH4]+ 404.24045 202.6
[M+K]+ 425.16979 198.4
[M+H-H2O]+ 369.20389 183.1
[M+HCOO]- 431.20483 213.6
[M+CH3COO]- 445.22048 229.1
[M+Na-2H]- 407.18130 195.2
[M]+ 386.20608 200.0
[M]- 386.20718 200.0
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.