PubChemLite - 88150-62-3 (C28H27ClN2O7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

88150-62-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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