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]+ 369.159096 184.3
[M+Na]+ 391.141038 195.8
[M-H]- 367.144544 185.4
[M+NH4]+ 386.185643 195.9
[M+K]+ 407.114978 192.1
[M+H-H2O]+ 351.149080 177.1
[M+HCOO]- 413.150021 196.4
[M+CH3COO]- 427.165671 219.0
[M+Na-2H]- 389.126486 180.5
[M]+ 368.15127142 196.0
[M]- 368.15236858 196.0
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.