CID 645499

370587-18-1

Structural Information

Molecular Formula
C19H22N4O4S
SMILES
CC(C(=O)OC)SC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C19H22N4O4S/c1-12(17(25)27-3)28-19-20-15-14(16(24)21-18(26)22(15)2)23(19)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,21,24,26)
InChIKey
LYRUSFDONVWEBH-UHFFFAOYSA-N
Compound name
methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

402.13617 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14345 194.3
[M+Na]+ 425.12539 204.8
[M-H]- 401.12889 196.8
[M+NH4]+ 420.16999 203.0
[M+K]+ 441.09933 198.5
[M+H-H2O]+ 385.13343 185.5
[M+HCOO]- 447.13437 206.4
[M+CH3COO]- 461.15002 219.4
[M+Na-2H]- 423.11084 192.6
[M]+ 402.13562 202.7
[M]- 402.13672 202.7
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.