CID 13383647

Brn 5662308

Structural Information

Molecular Formula
C22H25N5O2
SMILES
CC1=CC=C(C=C1)C2=CN3C4=C(N=C3N2C5CCCCC5)N(C(=O)N(C4=O)C)C
InChI
InChI=1S/C22H25N5O2/c1-14-9-11-15(12-10-14)17-13-26-18-19(24(2)22(29)25(3)20(18)28)23-21(26)27(17)16-7-5-4-6-8-16/h9-13,16H,4-8H2,1-3H3
InChIKey
QGNLFUPTMSIMCI-UHFFFAOYSA-N
Compound name
6-cyclohexyl-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.20084 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.20812 198.7
[M+Na]+ 414.19006 211.5
[M-H]- 390.19356 205.9
[M+NH4]+ 409.23466 209.4
[M+K]+ 430.16400 203.4
[M+H-H2O]+ 374.19810 187.5
[M+HCOO]- 436.19904 214.6
[M+CH3COO]- 450.21469 208.6
[M+Na-2H]- 412.17551 196.4
[M]+ 391.20029 202.4
[M]- 391.20139 202.4
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.