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 234.3
[M+Na]+ 599.09582 238.8
[M-H]- 575.09932 245.1
[M+NH4]+ 594.14042 237.0
[M+K]+ 615.06976 232.9
[M+H-H2O]+ 559.10386 230.4
[M+HCOO]- 621.10480 239.0
[M+CH3COO]- 635.12045 243.8
[M+Na-2H]- 597.08127 231.3
[M]+ 576.10605 240.7
[M]- 576.10715 240.7
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.