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 184.3
[M+Na]+ 391.14104 195.8
[M-H]- 367.14454 185.4
[M+NH4]+ 386.18564 195.9
[M+K]+ 407.11498 192.1
[M+H-H2O]+ 351.14908 177.1
[M+HCOO]- 413.15002 196.4
[M+CH3COO]- 427.16567 219.0
[M+Na-2H]- 389.12649 180.5
[M]+ 368.15127 196.0
[M]- 368.15237 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.