CID 646645

2-[1,3-dimethyl-7-(3-methyl-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-ylsulfanyl]-propionic acid methyl ester

Structural Information

Molecular Formula
C19H22N4O4S
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2SC(C)C(=O)OC)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C19H22N4O4S/c1-11-7-6-8-13(9-11)10-23-14-15(21(3)19(26)22(4)16(14)24)20-18(23)28-12(2)17(25)27-5/h6-9,12H,10H2,1-5H3
InChIKey
OSHCFTBAOPNJIZ-UHFFFAOYSA-N
Compound name
methyl 2-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

402.13617 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14345 196.9
[M+Na]+ 425.12539 211.2
[M+NH4]+ 420.16999 201.2
[M+K]+ 441.09933 205.6
[M-H]- 401.12889 197.6
[M+Na-2H]- 423.11084 200.5
[M]+ 402.13562 199.5
[M]- 402.13672 199.5
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.