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 194.6
[M+Na]+ 425.12539 207.2
[M-H]- 401.12889 199.2
[M+NH4]+ 420.16999 204.6
[M+K]+ 441.09933 201.7
[M+H-H2O]+ 385.13343 186.1
[M+HCOO]- 447.13437 208.0
[M+CH3COO]- 461.15002 224.2
[M+Na-2H]- 423.11084 191.7
[M]+ 402.13562 205.6
[M]- 402.13672 205.6
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.