CID 3086412

5-o-[(3s,3ar,6r,6ar)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-o-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

Molecular Formula
C22H24N2O9
SMILES
CC1=C(C(C(=C(N1)C)C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)C4=CC=CC=C4[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C22H24N2O9/c1-10-16(21(26)30-3)18(12-6-4-5-7-13(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/t14-,15+,18?,19+,20+/m0/s1
InChIKey
ODVDIRMTZXLSKT-GLKBHTRHSA-N
Compound name
5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

460.1482 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.15548 205.3
[M+Na]+ 483.13742 207.8
[M-H]- 459.14092 213.7
[M+NH4]+ 478.18202 211.4
[M+K]+ 499.11136 203.7
[M+H-H2O]+ 443.14546 203.2
[M+HCOO]- 505.14640 217.7
[M+CH3COO]- 519.16205 223.9
[M+Na-2H]- 481.12287 203.3
[M]+ 460.14765 205.7
[M]- 460.14875 205.7
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

No patent data available for this compound.