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]+ 403.143446 194.3
[M+Na]+ 425.125388 204.8
[M-H]- 401.128894 196.8
[M+NH4]+ 420.169993 203.0
[M+K]+ 441.099328 198.5
[M+H-H2O]+ 385.133430 185.5
[M+HCOO]- 447.134371 206.4
[M+CH3COO]- 461.150021 219.4
[M+Na-2H]- 423.110836 192.6
[M]+ 402.13562142 202.7
[M]- 402.13671858 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.