CID 3077181

133908-64-2

Structural Information

Molecular Formula
C22H24N2O9
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC2COC3C2OCC3O)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C22H24N2O9/c1-10-16(21(26)30-3)18(12-5-4-6-13(7-12)24(28)29)17(11(2)23-10)22(27)33-15-9-32-19-14(25)8-31-20(15)19/h4-7,14-15,18-20,23,25H,8-9H2,1-3H3
InChIKey
XQPOVBCKDLLKDQ-UHFFFAOYSA-N
Compound name
5-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1482 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.15548 203.1
[M+Na]+ 483.13742 211.5
[M+NH4]+ 478.18202 206.0
[M+K]+ 499.11136 216.6
[M-H]- 459.14092 207.6
[M+Na-2H]- 481.12287 201.9
[M]+ 460.14765 204.9
[M]- 460.14875 204.9
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.