CID 5353430

Grk2 inhibitor

Structural Information

Molecular Formula
C12H9NO6
SMILES
COC(=O)C1=CC=C(O1)/C=C/C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO6/c1-17-12(14)10-6-4-8(18-10)2-3-9-5-7-11(19-9)13(15)16/h2-7H,1H3/b3-2+
InChIKey
YDJPHSNZGRVPCK-NSCUHMNNSA-N
Compound name
methyl 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

17
Patents

263.043 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.05028 157.1
[M+Na]+ 286.03222 165.3
[M-H]- 262.03572 166.3
[M+NH4]+ 281.07682 173.5
[M+K]+ 302.00616 161.7
[M+H-H2O]+ 246.04026 156.1
[M+HCOO]- 308.04120 184.1
[M+CH3COO]- 322.05685 186.0
[M+Na-2H]- 284.01767 163.2
[M]+ 263.04245 162.2
[M]- 263.04355 162.2
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

patents stripe