CID 1081550

476481-83-1

Structural Information

Molecular Formula
C20H24N4O2S
SMILES
CC(=C)CSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C20H24N4O2S/c1-14(2)13-27-19-21-17-16(18(25)23(4)20(26)22(17)3)24(19)12-8-11-15-9-6-5-7-10-15/h5-7,9-10H,1,8,11-13H2,2-4H3
InChIKey
AYHFFLUTUGLBPS-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.162 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16928 194.5
[M+Na]+ 407.15122 209.6
[M+NH4]+ 402.19582 200.0
[M+K]+ 423.12516 201.6
[M-H]- 383.15472 196.2
[M+Na-2H]- 405.13667 199.2
[M]+ 384.16145 197.6
[M]- 384.16255 197.6
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.