CID 3002879

Schembl13178866

Structural Information

Molecular Formula
C12H15N5O2
SMILES
C1[C@@H]([C@H]2C[C@]2([C@H]1O)CO)N3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C12H15N5O2/c13-10-9-11(15-4-14-10)17(5-16-9)7-1-8(19)12(3-18)2-6(7)12/h4-8,18-19H,1-3H2,(H2,13,14,15)/t6-,7+,8+,12+/m1/s1
InChIKey
GJDYOCPKYJVOMS-VXDIOVFMSA-N
Compound name
(1R,2S,4S,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

261.1226 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12988 164.5
[M+Na]+ 284.11182 177.7
[M-H]- 260.11532 167.0
[M+NH4]+ 279.15642 177.4
[M+K]+ 300.08576 170.5
[M+H-H2O]+ 244.11986 158.0
[M+HCOO]- 306.12080 181.6
[M+CH3COO]- 320.13645 175.3
[M+Na-2H]- 282.09727 168.0
[M]+ 261.12205 167.5
[M]- 261.12315 167.5
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