CID 3043685

56021-87-5

Structural Information

Molecular Formula
C16H17N5O4
SMILES
CC(C1=NC2=C(N1C)C(=O)N(C(=O)N2C)C)OC(=O)C3=CN=CC=C3
InChI
InChI=1S/C16H17N5O4/c1-9(25-15(23)10-6-5-7-17-8-10)12-18-13-11(19(12)2)14(22)21(4)16(24)20(13)3/h5-9H,1-4H3
InChIKey
KZSJOCZJVZXQGN-UHFFFAOYSA-N
Compound name
1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

343.12805 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.135326 179.0
[M+Na]+ 366.117268 192.0
[M-H]- 342.120774 182.4
[M+NH4]+ 361.161873 188.9
[M+K]+ 382.091208 187.4
[M+H-H2O]+ 326.125310 169.1
[M+HCOO]- 388.126251 196.9
[M+CH3COO]- 402.141901 213.8
[M+Na-2H]- 364.102716 180.5
[M]+ 343.12750142 186.7
[M]- 343.12859858 186.7
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

patents stripe