CID 3045980

1-(theophyllinyl-7-methyenecarboxyloxy)-2-(nicotinoyl)ethane

Structural Information

Molecular Formula
C17H17N5O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)OCCOC(=O)C3=CN=CC=C3
InChI
InChI=1S/C17H17N5O6/c1-20-14-13(15(24)21(2)17(20)26)22(10-19-14)9-12(23)27-6-7-28-16(25)11-4-3-5-18-8-11/h3-5,8,10H,6-7,9H2,1-2H3
InChIKey
QJZVRVJFBXIHNI-UHFFFAOYSA-N
Compound name
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]oxyethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1179 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12518 186.8
[M+Na]+ 410.10712 200.0
[M+NH4]+ 405.15172 188.8
[M+K]+ 426.08106 198.3
[M-H]- 386.11062 185.2
[M+Na-2H]- 408.09257 190.8
[M]+ 387.11735 187.8
[M]- 387.11845 187.8
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

No patent data available for this compound.