CID 661520

476481-88-6

Structural Information

Molecular Formula
C16H24N4O4S
SMILES
CC(C)CCN1C2=C(N=C1SC(C)C(=O)OC)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C16H24N4O4S/c1-9(2)7-8-20-11-12(18(4)16(23)19(5)13(11)21)17-15(20)25-10(3)14(22)24-6/h9-10H,7-8H2,1-6H3
InChIKey
WCZXQLRGOLIDEO-UHFFFAOYSA-N
Compound name
methyl 2-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

368.15182 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15910 189.1
[M+Na]+ 391.14104 200.2
[M+NH4]+ 386.18564 192.6
[M+K]+ 407.11498 196.4
[M-H]- 367.14454 186.6
[M+Na-2H]- 389.12649 189.2
[M]+ 368.15127 190.1
[M]- 368.15237 190.1
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.