CID 135480719

9-((1,3-dihydroxy-2-propylsulfonyl)methyl)guaine

Structural Information

Molecular Formula
C9H15N5O5S
SMILES
C1=NC2=C(N1CS(C(CO)CO)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C9H15N5O5S/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-20(18,19)5(1-15)2-16/h3,5,15-16,18-19H,1-2,4H2,(H3,10,12,13,17)
InChIKey
XUTMCTNGNZXCQL-UHFFFAOYSA-N
Compound name
2-amino-9-[[1,3-dihydroxypropan-2-yl(dihydroxy)-lambda4-sulfanyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.07938 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08666 164.4
[M+Na]+ 328.06860 173.1
[M-H]- 304.07210 158.2
[M+NH4]+ 323.11320 173.7
[M+K]+ 344.04254 167.9
[M+H-H2O]+ 288.07664 158.5
[M+HCOO]- 350.07758 172.2
[M+CH3COO]- 364.09323 191.9
[M+Na-2H]- 326.05405 167.2
[M]+ 305.07883 165.2
[M]- 305.07993 165.2
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

No patent data available for this compound.