CID 3069848

85387-26-4

Structural Information

Molecular Formula
C22H28N2O9
SMILES
CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC)CO)CO
InChI
InChI=1S/C22H28N2O9/c1-3-8-31-9-10-33-22(28)20-17(13-26)23-16(12-25)19(21(27)32-4-2)18(20)14-6-5-7-15(11-14)24(29)30/h5-7,11,18,23,25-26H,3-4,8-10,12-13H2,1-2H3
InChIKey
HSCQWKLSSNWIEO-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-(2-propoxyethyl) 2,6-bis(hydroxymethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

464.17947 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.18675 207.3
[M+Na]+ 487.16869 215.8
[M+NH4]+ 482.21329 208.3
[M+K]+ 503.14263 215.7
[M-H]- 463.17219 206.7
[M+Na-2H]- 485.15414 207.5
[M]+ 464.17892 207.6
[M]- 464.18002 207.6
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