85387-16-2 (C25H32N2O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H32N2O9/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/h4,6-8,15,22,26,28H,1,5,9-14,16H2,2-3H3

InChIKey

CIRHYDJLUFGXCX-UHFFFAOYSA-N

Compound name

5-O-(2-prop-2-enoxyethyl) 3-O-(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]+	505.218076	219.8
[M+Na]+	527.200018	221.0
[M-H]-	503.203524	221.3
[M+NH4]+	522.244623	210.2
[M+K]+	543.173958	213.9
[M+H-H2O]+	487.208060	213.8
[M+HCOO]-	549.209001	223.3
[M+CH3COO]-	563.224651	232.4
[M+Na-2H]-	525.185466	217.8
[M]+	504.21025142	224.6
[M]-	504.21134858	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.218076

219.8

[M+Na]+

527.200018

221.0

[M-H]-

503.203524

221.3

[M+NH4]+

522.244623

210.2

[M+K]+

543.173958

213.9

[M+H-H2O]+

487.208060

213.8

[M+HCOO]-

549.209001

223.3

[M+CH3COO]-

563.224651

232.4

[M+Na-2H]-

525.185466

217.8

[M]+

504.21025142

224.6

[M]-

504.21134858

224.6

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

85387-16-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe