CID 135407306

Schembl7453741

Structural Information

Molecular Formula
C11H15N5O3
SMILES
C1[C@H]([C@]1(CN2C=NC3=C2N=C(NC3=O)N)CO)CO
InChI
InChI=1S/C11H15N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)3-11(4-18)1-6(11)2-17/h5-6,17-18H,1-4H2,(H3,12,14,15,19)/t6-,11+/m0/s1
InChIKey
JLYSZBQNRJVPEP-UPONEAKYSA-N
Compound name
2-amino-9-[[(1R,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

146
Patents

265.1175 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.12478 166.4
[M+Na]+ 288.10672 179.5
[M-H]- 264.11022 166.7
[M+NH4]+ 283.15132 175.9
[M+K]+ 304.08066 171.7
[M+H-H2O]+ 248.11476 159.7
[M+HCOO]- 310.11570 183.7
[M+CH3COO]- 324.13135 176.5
[M+Na-2H]- 286.09217 170.9
[M]+ 265.11695 169.6
[M]- 265.11805 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.