CID 949900

476482-45-8

Structural Information

Molecular Formula
C17H21N5O3
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2N(C)CCO)N(C(=O)NC3=O)C
InChI
InChI=1S/C17H21N5O3/c1-11-5-4-6-12(9-11)10-22-13-14(18-16(22)20(2)7-8-23)21(3)17(25)19-15(13)24/h4-6,9,23H,7-8,10H2,1-3H3,(H,19,24,25)
InChIKey
UBGXKOORFMMBRA-UHFFFAOYSA-N
Compound name
8-[2-hydroxyethyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

343.16443 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17171 181.9
[M+Na]+ 366.15365 193.3
[M-H]- 342.15715 184.9
[M+NH4]+ 361.19825 192.4
[M+K]+ 382.12759 187.4
[M+H-H2O]+ 326.16169 172.2
[M+HCOO]- 388.16263 201.1
[M+CH3COO]- 402.17828 214.9
[M+Na-2H]- 364.13910 184.2
[M]+ 343.16388 187.1
[M]- 343.16498 187.1
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.