CID 135469527

Schembl7206804

Structural Information

Molecular Formula
C23H31N5O3
SMILES
CCN=C1C2=C(N=C(N2)C(C)(C)O)N(C=N1)CC3=CC(=C(C=C3)OC)OC4CCCC4
InChI
InChI=1S/C23H31N5O3/c1-5-24-20-19-21(27-22(26-19)23(2,3)29)28(14-25-20)13-15-10-11-17(30-4)18(12-15)31-16-8-6-7-9-16/h10-12,14,16,29H,5-9,13H2,1-4H3,(H,26,27)
InChIKey
OGSGLHCELWCXEC-UHFFFAOYSA-N
Compound name
2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-ethylimino-7H-purin-8-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

425.24268 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.24996 204.7
[M+Na]+ 448.23190 211.6
[M-H]- 424.23540 210.0
[M+NH4]+ 443.27650 213.0
[M+K]+ 464.20584 205.9
[M+H-H2O]+ 408.23994 194.4
[M+HCOO]- 470.24088 220.4
[M+CH3COO]- 484.25653 227.3
[M+Na-2H]- 446.21735 204.5
[M]+ 425.24213 207.6
[M]- 425.24323 207.6
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

patents stripe