CID 3065800

Sr 1458

Structural Information

Molecular Formula
C27H26Cl2N2O8
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC2COC(O2)(C)C3=C(C=C(C=C3)Cl)Cl)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C27H26Cl2N2O8/c1-14-22(25(32)36-4)24(16-6-5-7-18(10-16)31(34)35)23(15(2)30-14)26(33)37-12-19-13-38-27(3,39-19)20-9-8-17(28)11-21(20)29/h5-11,19,24,30H,12-13H2,1-4H3
InChIKey
RUZQJFLDSQRJEW-UHFFFAOYSA-N
Compound name
5-O-[[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl] 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

576.1066 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.11388 228.8
[M+Na]+ 599.09582 242.7
[M+NH4]+ 594.14042 233.8
[M+K]+ 615.06976 239.7
[M-H]- 575.09932 236.6
[M+Na-2H]- 597.08127 233.8
[M]+ 576.10605 233.5
[M]- 576.10715 233.5
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.