CID 135408921

Nsc645748

Structural Information

Molecular Formula
C11H14N4O5S
SMILES
CSC1=NC2=NC(=CN=C2C(=O)N1)C(C(C(CO)O)O)O
InChI
InChI=1S/C11H14N4O5S/c1-21-11-14-9-6(10(20)15-11)12-2-4(13-9)7(18)8(19)5(17)3-16/h2,5,7-8,16-19H,3H2,1H3,(H,13,14,15,20)
InChIKey
QYMVMQNPXMFLEE-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-7-(1,2,3,4-tetrahydroxybutyl)-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06848 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07576 165.9
[M+Na]+ 337.05770 172.9
[M-H]- 313.06120 159.0
[M+NH4]+ 332.10230 173.1
[M+K]+ 353.03164 167.9
[M+H-H2O]+ 297.06574 159.1
[M+HCOO]- 359.06668 170.0
[M+CH3COO]- 373.08233 194.7
[M+Na-2H]- 335.04315 166.8
[M]+ 314.06793 166.3
[M]- 314.06903 166.3
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.