CID 3152871

476480-30-5

Structural Information

Molecular Formula
C17H17N5O2
SMILES
CC1=CN2C3=C(N=C2N1CCC4=CC=CC=C4)N(C(=O)NC3=O)C
InChI
InChI=1S/C17H17N5O2/c1-11-10-22-13-14(20(2)17(24)19-15(13)23)18-16(22)21(11)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,19,23,24)
InChIKey
JMLJJHQYSWLARW-UHFFFAOYSA-N
Compound name
4,7-dimethyl-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.1382 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.145476 177.3
[M+Na]+ 346.127418 192.1
[M-H]- 322.130924 180.9
[M+NH4]+ 341.172023 190.5
[M+K]+ 362.101358 184.5
[M+H-H2O]+ 306.135460 168.0
[M+HCOO]- 368.136401 196.8
[M+CH3COO]- 382.152051 189.0
[M+Na-2H]- 344.112866 180.0
[M]+ 323.13765142 183.8
[M]- 323.13874858 183.8
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.