CID 3152874

476480-44-1

Structural Information

Molecular Formula
C21H22N4O3S
SMILES
CC(CSC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C)O
InChI
InChI=1S/C21H22N4O3S/c1-13(26)12-29-20-22-18-17(19(27)24(3)21(28)23(18)2)25(20)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13,26H,11-12H2,1-3H3
InChIKey
OQIKABGMVHQLHV-UHFFFAOYSA-N
Compound name
8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.14127 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14855 199.3
[M+Na]+ 433.13049 212.1
[M-H]- 409.13399 203.2
[M+NH4]+ 428.17509 209.2
[M+K]+ 449.10443 204.4
[M+H-H2O]+ 393.13853 190.5
[M+HCOO]- 455.13947 211.0
[M+CH3COO]- 469.15512 208.8
[M+Na-2H]- 431.11594 198.9
[M]+ 410.14072 208.0
[M]- 410.14182 208.0
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.