CID 644509

377050-02-7

Structural Information

Molecular Formula
C15H22N4O4S
SMILES
CC(C)CCN1C2=C(N=C1SC(C)C(=O)OC)N(C(=O)NC2=O)C
InChI
InChI=1S/C15H22N4O4S/c1-8(2)6-7-19-10-11(18(4)14(22)17-12(10)20)16-15(19)24-9(3)13(21)23-5/h8-9H,6-7H2,1-5H3,(H,17,20,22)
InChIKey
HQQCGZDMNBZXKF-UHFFFAOYSA-N
Compound name
methyl 2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

354.13617 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14345 180.8
[M+Na]+ 377.12539 191.5
[M-H]- 353.12889 180.3
[M+NH4]+ 372.16999 192.0
[M+K]+ 393.09933 187.1
[M+H-H2O]+ 337.13343 173.7
[M+HCOO]- 399.13437 191.8
[M+CH3COO]- 413.15002 212.6
[M+Na-2H]- 375.11084 177.6
[M]+ 354.13562 189.9
[M]- 354.13672 189.9
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.