CID 3152999

Mls000686104

Structural Information

Molecular Formula
C19H22N4O5S
SMILES
CCOCCN1C2=C(N=C1SCC(=O)OCC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C19H22N4O5S/c1-3-27-10-9-23-15-16(22(2)18(26)21-17(15)25)20-19(23)29-12-14(24)28-11-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,21,25,26)
InChIKey
PEPPYVVQIKAQPP-UHFFFAOYSA-N
Compound name
benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

418.1311 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13838 199.2
[M+Na]+ 441.12032 212.0
[M+NH4]+ 436.16492 202.7
[M+K]+ 457.09426 206.2
[M-H]- 417.12382 198.9
[M+Na-2H]- 439.10577 202.6
[M]+ 418.13055 201.1
[M]- 418.13165 201.1
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.