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]+ 388.19792 193.8
[M+Na]+ 410.17986 204.7
[M-H]- 386.18336 196.8
[M+NH4]+ 405.22446 202.6
[M+K]+ 426.15380 199.3
[M+H-H2O]+ 370.18790 183.8
[M+HCOO]- 432.18884 212.3
[M+CH3COO]- 446.20449 224.3
[M+Na-2H]- 408.16531 194.4
[M]+ 387.19009 201.3
[M]- 387.19119 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.