CID 3006119

Chembl287521

Structural Information

Molecular Formula
C13H18N6O
SMILES
CC(C)NC1=C2C(=NC(=N1)N)N(C=N2)/C=C\3/C[C@@H]3CO
InChI
InChI=1S/C13H18N6O/c1-7(2)16-11-10-12(18-13(14)17-11)19(6-15-10)4-8-3-9(8)5-20/h4,6-7,9,20H,3,5H2,1-2H3,(H3,14,16,17,18)/b8-4-/t9-/m1/s1
InChIKey
PTTPGJWLNOBIOI-USYJTPIQSA-N
Compound name
[(1S,2Z)-2-[[2-amino-6-(propan-2-ylamino)purin-9-yl]methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

274.1542 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.16148 171.9
[M+Na]+ 297.14342 183.5
[M-H]- 273.14692 174.4
[M+NH4]+ 292.18802 180.3
[M+K]+ 313.11736 175.3
[M+H-H2O]+ 257.15146 163.5
[M+HCOO]- 319.15240 191.7
[M+CH3COO]- 333.16805 181.8
[M+Na-2H]- 295.12887 174.6
[M]+ 274.15365 174.7
[M]- 274.15475 174.7
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