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]+ 355.143446 180.8
[M+Na]+ 377.125388 191.5
[M-H]- 353.128894 180.3
[M+NH4]+ 372.169993 192.0
[M+K]+ 393.099328 187.1
[M+H-H2O]+ 337.133430 173.7
[M+HCOO]- 399.134371 191.8
[M+CH3COO]- 413.150021 212.6
[M+Na-2H]- 375.110836 177.6
[M]+ 354.13562142 189.9
[M]- 354.13671858 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.