CID 494905

Nsc636180

Structural Information

Molecular Formula
C14H19N5O2S2
SMILES
C1CSC2(C(C(C2N3C=NC4=C(N=CN=C43)N)CO)CO)SC1
InChI
InChI=1S/C14H19N5O2S2/c15-12-10-13(17-6-16-12)19(7-18-10)11-8(4-20)9(5-21)14(11)22-2-1-3-23-14/h6-9,11,20-21H,1-5H2,(H2,15,16,17)
InChIKey
IWIAYVORKOBPOK-UHFFFAOYSA-N
Compound name
[3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-5,9-dithiaspiro[3.5]nonan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.09802 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10530 167.7
[M+Na]+ 376.08724 174.1
[M-H]- 352.09074 167.9
[M+NH4]+ 371.13184 173.2
[M+K]+ 392.06118 170.8
[M+H-H2O]+ 336.09528 154.8
[M+HCOO]- 398.09622 170.7
[M+CH3COO]- 412.11187 175.0
[M+Na-2H]- 374.07269 168.3
[M]+ 353.09747 175.1
[M]- 353.09857 175.1
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.