CID 135511065

9-[(e)-(2-hydroxymethyl-3-methylenecyclopropyl)methyl]guanine

Structural Information

Molecular Formula
C11H13N5O2
SMILES
C=C1[C@@H]([C@H]1CO)CN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C11H13N5O2/c1-5-6(7(5)3-17)2-16-4-13-8-9(16)14-11(12)15-10(8)18/h4,6-7,17H,1-3H2,(H3,12,14,15,18)/t6-,7-/m0/s1
InChIKey
DNFZDJMWLBLNCZ-BQBZGAKWSA-N
Compound name
2-amino-9-[[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclopropyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

247.10692 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11420 165.3
[M+Na]+ 270.09614 179.3
[M-H]- 246.09964 166.9
[M+NH4]+ 265.14074 174.4
[M+K]+ 286.07008 170.1
[M+H-H2O]+ 230.10418 157.6
[M+HCOO]- 292.10512 184.2
[M+CH3COO]- 306.12077 176.0
[M+Na-2H]- 268.08159 167.9
[M]+ 247.10637 167.9
[M]- 247.10747 167.9
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

No patent data available for this compound.