CID 217519

Brn 1183428

Structural Information

Molecular Formula
C13H21N5O5S2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H21N5O5S2/c1-16-11-10(12(19)17(2)13(16)20)18(9-15-11)7-4-3-5-14-6-8-24-25(21,22)23/h9,14H,3-8H2,1-2H3,(H,21,22,23)
InChIKey
CABHMFXJRXJSQH-UHFFFAOYSA-N
Compound name
1,3-dimethyl-2,6-dioxo-7-[4-(2-sulfosulfanylethylamino)butyl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.09842 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10570 187.3
[M+Na]+ 414.08764 198.4
[M-H]- 390.09114 186.3
[M+NH4]+ 409.13224 196.8
[M+K]+ 430.06158 191.8
[M+H-H2O]+ 374.09568 180.8
[M+HCOO]- 436.09662 196.2
[M+CH3COO]- 450.11227 216.0
[M+Na-2H]- 412.07309 188.6
[M]+ 391.09787 197.2
[M]- 391.09897 197.2
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.