PubChemLite - 103434-30-6 (C30H37N3O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C=CC(=C2)[N+](=O)[O-])OCCCCNCC(COC3=CC=CC=C3)O)C(=O)OC

InChI

InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3

InChIKey

GQJFGCIETONRNJ-UHFFFAOYSA-N

Compound name

dimethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2,6-dimethyl-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]+	584.26028	238.9
[M+Na]+	606.24222	237.3
[M-H]-	582.24572	243.2
[M+NH4]+	601.28682	237.0
[M+K]+	622.21616	231.2
[M+H-H2O]+	566.25026	230.8
[M+HCOO]-	628.25120	253.2
[M+CH3COO]-	642.26685	251.3
[M+Na-2H]-	604.22767	236.1
[M]+	583.25245	242.1
[M]-	583.25355	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.26028

238.9

[M+Na]+

606.24222

237.3

[M-H]-

582.24572

243.2

[M+NH4]+

601.28682

237.0

[M+K]+

622.21616

231.2

[M+H-H2O]+

566.25026

230.8

[M+HCOO]-

628.25120

253.2

[M+CH3COO]-

642.26685

251.3

[M+Na-2H]-

604.22767

236.1

[M]+

583.25245

242.1

[M]-

583.25355

242.1

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

103434-30-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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