CID 646641

332103-68-1

Structural Information

Molecular Formula
C19H24N4O4S
SMILES
CC1=CC=CC=C1OCC(CN2C3=C(N=C2SC(C)C)N(C(=O)NC3=O)C)O
InChI
InChI=1S/C19H24N4O4S/c1-11(2)28-19-20-16-15(17(25)21-18(26)22(16)4)23(19)9-13(24)10-27-14-8-6-5-7-12(14)3/h5-8,11,13,24H,9-10H2,1-4H3,(H,21,25,26)
InChIKey
NVQSEQBVUMYANE-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

404.15182 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15910 194.9
[M+Na]+ 427.14104 205.4
[M-H]- 403.14454 196.4
[M+NH4]+ 422.18564 203.2
[M+K]+ 443.11498 199.0
[M+H-H2O]+ 387.14908 186.7
[M+HCOO]- 449.15002 205.3
[M+CH3COO]- 463.16567 219.8
[M+Na-2H]- 425.12649 192.2
[M]+ 404.15127 202.8
[M]- 404.15237 202.8
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.