CID 4670114

476481-20-6

Structural Information

Molecular Formula
C26H24N4O2S
SMILES
CC1=CC=C(C=C1)CSC2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C26H24N4O2S/c1-17-11-13-18(14-12-17)16-33-25-27-23-22(24(31)29(3)26(32)28(23)2)30(25)15-20-9-6-8-19-7-4-5-10-21(19)20/h4-14H,15-16H2,1-3H3
InChIKey
HWQUJYDNFUHVFV-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.162 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16928 215.7
[M+Na]+ 479.15122 229.4
[M-H]- 455.15472 223.7
[M+NH4]+ 474.19582 224.0
[M+K]+ 495.12516 219.6
[M+H-H2O]+ 439.15926 204.6
[M+HCOO]- 501.16020 229.0
[M+CH3COO]- 515.17585 224.8
[M+Na-2H]- 477.13667 214.9
[M]+ 456.16145 224.2
[M]- 456.16255 224.2
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.