CID 9871958

88150-62-3

Structural Information

Molecular Formula
C28H27ClN2O7
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C28H27ClN2O7/c1-4-38-28(35)24-21(15-37-14-13-31-25(32)17-9-5-6-10-18(17)26(31)33)30-16(2)22(27(34)36-3)23(24)19-11-7-8-12-20(19)29/h5-12,23,30H,4,13-15H2,1-3H3
InChIKey
AHHPZGUFLGCZCF-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

212
Patents

538.1507 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.15798 226.5
[M+Na]+ 561.13992 233.5
[M-H]- 537.14342 233.5
[M+NH4]+ 556.18452 231.8
[M+K]+ 577.11386 228.1
[M+H-H2O]+ 521.14796 216.6
[M+HCOO]- 583.14890 235.9
[M+CH3COO]- 597.16455 246.5
[M+Na-2H]- 559.12537 220.4
[M]+ 538.15015 234.8
[M]- 538.15125 234.8
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.