CID 647983

313470-86-9

Structural Information

Molecular Formula
C21H26N4O4S
SMILES
CCCCCOC(=O)CSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C21H26N4O4S/c1-3-4-8-13-29-16(26)14-30-21-22-18-17(19(27)23-20(28)24(18)2)25(21)12-11-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,23,27,28)
InChIKey
DTXZVZNHPCTSJR-UHFFFAOYSA-N
Compound name
pentyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

430.16748 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17476 204.6
[M+Na]+ 453.15670 217.5
[M+NH4]+ 448.20130 208.3
[M+K]+ 469.13064 210.6
[M-H]- 429.16020 204.7
[M+Na-2H]- 451.14215 207.9
[M]+ 430.16693 206.7
[M]- 430.16803 206.7
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.