CID 3123505

2-{[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl]sulfanyl}-n-phenylacetamide

Structural Information

Molecular Formula
C17H19N5O4S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)NC3=CC=CC=C3)CCOC
InChI
InChI=1S/C17H19N5O4S/c1-21-14-13(15(24)20-16(21)25)22(8-9-26-2)17(19-14)27-10-12(23)18-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,23)(H,20,24,25)
InChIKey
ZQFQIIJDURBJSQ-UHFFFAOYSA-N
Compound name
2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

389.11578 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.12306 189.2
[M+Na]+ 412.10500 200.0
[M-H]- 388.10850 191.9
[M+NH4]+ 407.14960 198.2
[M+K]+ 428.07894 193.5
[M+H-H2O]+ 372.11304 180.2
[M+HCOO]- 434.11398 204.0
[M+CH3COO]- 448.12963 217.9
[M+Na-2H]- 410.09045 190.3
[M]+ 389.11523 196.8
[M]- 389.11633 196.8
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.