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 197.0
[M+Na]+ 441.12032 207.5
[M-H]- 417.12382 199.4
[M+NH4]+ 436.16492 205.0
[M+K]+ 457.09426 201.3
[M+H-H2O]+ 401.12836 187.8
[M+HCOO]- 463.12930 210.3
[M+CH3COO]- 477.14495 220.6
[M+Na-2H]- 439.10577 196.5
[M]+ 418.13055 207.3
[M]- 418.13165 207.3
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.