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]+ 451.143446 208.1
[M+Na]+ 473.125388 219.2
[M-H]- 449.128894 213.9
[M+NH4]+ 468.169993 214.5
[M+K]+ 489.099328 211.1
[M+H-H2O]+ 433.133430 197.9
[M+HCOO]- 495.134371 221.1
[M+CH3COO]- 509.150021 216.6
[M+Na-2H]- 471.110836 206.9
[M]+ 450.13562142 216.0
[M]- 450.13671858 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.