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]+ 324.14548 177.3
[M+Na]+ 346.12742 192.1
[M-H]- 322.13092 180.9
[M+NH4]+ 341.17202 190.5
[M+K]+ 362.10136 184.5
[M+H-H2O]+ 306.13546 168.0
[M+HCOO]- 368.13640 196.8
[M+CH3COO]- 382.15205 189.0
[M+Na-2H]- 344.11287 180.0
[M]+ 323.13765 183.8
[M]- 323.13875 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.