CID 979680

333420-16-9

Structural Information

Molecular Formula
C23H22N4O4S
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2SCC(=O)OCC4=CC=CC=C4)N(C(=O)NC3=O)C
InChI
InChI=1S/C23H22N4O4S/c1-15-7-6-10-17(11-15)12-27-19-20(26(2)22(30)25-21(19)29)24-23(27)32-14-18(28)31-13-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3,(H,25,29,30)
InChIKey
DAXMUKNQOXASLN-UHFFFAOYSA-N
Compound name
benzyl 2-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.13617 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.14345 208.1
[M+Na]+ 473.12539 219.2
[M-H]- 449.12889 213.9
[M+NH4]+ 468.16999 214.5
[M+K]+ 489.09933 211.1
[M+H-H2O]+ 433.13343 197.9
[M+HCOO]- 495.13437 221.1
[M+CH3COO]- 509.15002 216.6
[M+Na-2H]- 471.11084 206.9
[M]+ 450.13562 216.0
[M]- 450.13672 216.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.