PubChemLite - 108914-31-4 (C22H26N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC2COC(O2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C22H26N2O8/c1-12-17(20(25)29-5)19(14-7-6-8-15(9-14)24(27)28)18(13(2)23-12)21(26)30-10-16-11-31-22(3,4)32-16/h6-9,16,19,23H,10-11H2,1-5H3

InChIKey

YXHSDVFQANABCJ-UHFFFAOYSA-N

Compound name

5-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 3-O-methyl 2,6-dimethyl-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]+	447.17618	204.2
[M+Na]+	469.15812	208.3
[M-H]-	445.16162	212.8
[M+NH4]+	464.20272	211.1
[M+K]+	485.13206	204.4
[M+H-H2O]+	429.16616	200.8
[M+HCOO]-	491.16710	219.2
[M+CH3COO]-	505.18275	223.4
[M+Na-2H]-	467.14357	204.5
[M]+	446.16835	206.8
[M]-	446.16945	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.17618

204.2

[M+Na]+

469.15812

208.3

[M-H]-

445.16162

212.8

[M+NH4]+

464.20272

211.1

[M+K]+

485.13206

204.4

[M+H-H2O]+

429.16616

200.8

[M+HCOO]-

491.16710

219.2

[M+CH3COO]-

505.18275

223.4

[M+Na-2H]-

467.14357

204.5

[M]+

446.16835

206.8

[M]-

446.16945

206.8

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

108914-31-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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