103890-81-9 (C25H31NO6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2/C=C/C(=O)OC(C)(C)C)C(=O)OC)C)C

InChI

InChI=1S/C25H31NO6/c1-8-31-24(29)21-16(3)26-15(2)20(23(28)30-7)22(21)18-12-10-9-11-17(18)13-14-19(27)32-25(4,5)6/h9-14,22,26H,8H2,1-7H3/b14-13+

InChIKey

MQLPBBLKDRVRCO-BUHFOSPRSA-N

Compound name

5-O-ethyl 3-O-methyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-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]+	442.222426	205.6
[M+Na]+	464.204368	210.7
[M-H]-	440.207874	209.4
[M+NH4]+	459.248973	213.3
[M+K]+	480.178308	207.8
[M+H-H2O]+	424.212410	197.2
[M+HCOO]-	486.213351	219.4
[M+CH3COO]-	500.229001	230.6
[M+Na-2H]-	462.189816	201.5
[M]+	441.21460142	211.0
[M]-	441.21569858	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.222426

205.6

[M+Na]+

464.204368

210.7

[M-H]-

440.207874

209.4

[M+NH4]+

459.248973

213.3

[M+K]+

480.178308

207.8

[M+H-H2O]+

424.212410

197.2

[M+HCOO]-

486.213351

219.4

[M+CH3COO]-

500.229001

230.6

[M+Na-2H]-

462.189816

201.5

[M]+

441.21460142

211.0

[M]-

441.21569858

211.0

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

103890-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe