CID 1146981

378207-75-1

Structural Information

Molecular Formula
C19H25N5O4
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2N(CCO)CCO)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C19H25N5O4/c1-13-5-4-6-14(11-13)12-24-15-16(21(2)19(28)22(3)17(15)27)20-18(24)23(7-9-25)8-10-26/h4-6,11,25-26H,7-10,12H2,1-3H3
InChIKey
REXPJXYNNFOLMW-UHFFFAOYSA-N
Compound name
8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.19064 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.197916 193.8
[M+Na]+ 410.179858 204.7
[M-H]- 386.183364 196.8
[M+NH4]+ 405.224463 202.6
[M+K]+ 426.153798 199.3
[M+H-H2O]+ 370.187900 183.8
[M+HCOO]- 432.188841 212.3
[M+CH3COO]- 446.204491 224.3
[M+Na-2H]- 408.165306 194.4
[M]+ 387.19009142 201.3
[M]- 387.19118858 201.3
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.