CID 10086263

Chembl152780

Structural Information

Molecular Formula
C14H18N6O2
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)/C=C\4/CC4(CO)CO
InChI
InChI=1S/C14H18N6O2/c15-13-18-11(17-9-1-2-9)10-12(19-13)20(7-16-10)4-8-3-14(8,5-21)6-22/h4,7,9,21-22H,1-3,5-6H2,(H3,15,17,18,19)/b8-4-
InChIKey
WIQGWZWXZQTAOO-YWEYNIOJSA-N
Compound name
[(2Z)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

302.1491 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15638 186.8
[M+Na]+ 325.13832 196.7
[M-H]- 301.14182 190.3
[M+NH4]+ 320.18292 189.3
[M+K]+ 341.11226 188.9
[M+H-H2O]+ 285.14636 181.0
[M+HCOO]- 347.14730 202.9
[M+CH3COO]- 361.16295 193.6
[M+Na-2H]- 323.12377 188.4
[M]+ 302.14855 190.5
[M]- 302.14965 190.5
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