CID 391269

Nsc690210

Structural Information

Molecular Formula
C12H15N5O3S
SMILES
C1CSCC12C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C12H15N5O3S/c13-9-6-10(15-4-14-9)17(5-16-6)11-7(18)8(19)12(20-11)1-2-21-3-12/h4-5,7-8,11,18-19H,1-3H2,(H2,13,14,15)
InChIKey
HTOADWQDHZCMGB-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)-1-oxa-7-thiaspiro[4.4]nonane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.08957 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09685 163.5
[M+Na]+ 332.07879 174.6
[M-H]- 308.08229 168.2
[M+NH4]+ 327.12339 179.8
[M+K]+ 348.05273 171.7
[M+H-H2O]+ 292.08683 158.3
[M+HCOO]- 354.08777 175.7
[M+CH3COO]- 368.10342 174.8
[M+Na-2H]- 330.06424 162.7
[M]+ 309.08902 164.5
[M]- 309.09012 164.5
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.