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]+ 344.13533 179.0
[M+Na]+ 366.11727 192.0
[M-H]- 342.12077 182.4
[M+NH4]+ 361.16187 188.9
[M+K]+ 382.09121 187.4
[M+H-H2O]+ 326.12531 169.1
[M+HCOO]- 388.12625 196.9
[M+CH3COO]- 402.14190 213.8
[M+Na-2H]- 364.10272 180.5
[M]+ 343.12750 186.7
[M]- 343.12860 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