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

literature stripe

Patent stripe

patents stripe