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]+ 403.143446 194.6
[M+Na]+ 425.125388 207.2
[M-H]- 401.128894 199.2
[M+NH4]+ 420.169993 204.6
[M+K]+ 441.099328 201.7
[M+H-H2O]+ 385.133430 186.1
[M+HCOO]- 447.134371 208.0
[M+CH3COO]- 461.150021 224.2
[M+Na-2H]- 423.110836 191.7
[M]+ 402.13562142 205.6
[M]- 402.13671858 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.