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]+ 461.155476 205.3
[M+Na]+ 483.137418 207.8
[M-H]- 459.140924 213.7
[M+NH4]+ 478.182023 211.4
[M+K]+ 499.111358 203.7
[M+H-H2O]+ 443.145460 203.2
[M+HCOO]- 505.146401 217.7
[M+CH3COO]- 519.162051 223.9
[M+Na-2H]- 481.122866 203.3
[M]+ 460.14765142 205.7
[M]- 460.14874858 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.