PubChemLite - 85387-12-8 (C25H34N2O9)

Structural Information

Molecular Formula

SMILES

CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOCCC)CO)C

InChI

InChI=1S/C25H34N2O9/c1-4-9-33-11-13-35-24(29)21-17(3)26-20(16-28)23(25(30)36-14-12-34-10-5-2)22(21)18-7-6-8-19(15-18)27(31)32/h6-8,15,22,26,28H,4-5,9-14,16H2,1-3H3

InChIKey

FTDIGEUSIIJQRF-UHFFFAOYSA-N

Compound name

bis(2-propoxyethyl) 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-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]+	507.23372	221.0
[M+Na]+	529.21566	221.9
[M-H]-	505.21916	222.4
[M+NH4]+	524.26026	212.8
[M+K]+	545.18960	215.4
[M+H-H2O]+	489.22370	214.9
[M+HCOO]-	551.22464	225.5
[M+CH3COO]-	565.24029	233.2
[M+Na-2H]-	527.20111	219.0
[M]+	506.22589	226.5
[M]-	506.22699	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.23372

221.0

[M+Na]+

529.21566

221.9

[M-H]-

505.21916

222.4

[M+NH4]+

524.26026

212.8

[M+K]+

545.18960

215.4

[M+H-H2O]+

489.22370

214.9

[M+HCOO]-

551.22464

225.5

[M+CH3COO]-

565.24029

233.2

[M+Na-2H]-

527.20111

219.0

[M]+

506.22589

226.5

[M]-

506.22699

226.5

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

85387-12-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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