CID 3006122

Chembl38387

Structural Information

Molecular Formula
C12H16N6O2
SMILES
C\1[C@@H](/C1=C\N2C=NC3=C(N=C(N=C32)N)NCCO)CO
InChI
InChI=1S/C12H16N6O2/c13-12-16-10(14-1-2-19)9-11(17-12)18(6-15-9)4-7-3-8(7)5-20/h4,6,8,19-20H,1-3,5H2,(H3,13,14,16,17)/b7-4-/t8-/m1/s1
InChIKey
VMSVNTLPFLTPEK-RBMBQVQZSA-N
Compound name
2-[[2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)cyclopropylidene]methyl]purin-6-yl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

276.13348 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14076 169.3
[M+Na]+ 299.12270 181.0
[M-H]- 275.12620 170.5
[M+NH4]+ 294.16730 176.9
[M+K]+ 315.09664 172.3
[M+H-H2O]+ 259.13074 161.1
[M+HCOO]- 321.13168 189.1
[M+CH3COO]- 335.14733 179.0
[M+Na-2H]- 297.10815 173.4
[M]+ 276.13293 172.0
[M]- 276.13403 172.0
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