CID 3006043

Chembl38778

Structural Information

Molecular Formula
C14H18N6O
SMILES
C1CC1CNC2=C3C(=NC(=N2)N)N(C=N3)/C=C\4/C[C@@H]4CO
InChI
InChI=1S/C14H18N6O/c15-14-18-12(16-4-8-1-2-8)11-13(19-14)20(7-17-11)5-9-3-10(9)6-21/h5,7-8,10,21H,1-4,6H2,(H3,15,16,18,19)/b9-5-/t10-/m1/s1
InChIKey
XAWISFDVBDAIRK-HYHWUIIZSA-N
Compound name
[(1S,2Z)-2-[[2-amino-6-(cyclopropylmethylamino)purin-9-yl]methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

286.1542 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16148 185.6
[M+Na]+ 309.14342 195.6
[M-H]- 285.14692 189.9
[M+NH4]+ 304.18802 187.7
[M+K]+ 325.11736 186.6
[M+H-H2O]+ 269.15146 178.3
[M+HCOO]- 331.15240 203.5
[M+CH3COO]- 345.16805 192.6
[M+Na-2H]- 307.12887 186.3
[M]+ 286.15365 188.8
[M]- 286.15475 188.8
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

patents stripe