CID 22898668

Dehydro lacidipine

Structural Information

Molecular Formula

C₂₆H₃₁NO₆

SMILES

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

InChI

InChI=1S/C26H31NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15H,8-9H2,1-7H3/b15-14+

InChIKey

GYEICLHNCXDXIW-CCEZHUSRSA-N

Compound name

diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]pyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 453.21515 Da
Monoisotopic Mass: 5.0
XlogP (predicted)

Profile

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]+	454.222426	208.8
[M+Na]+	476.204368	214.9
[M-H]-	452.207874	214.2
[M+NH4]+	471.248973	216.7
[M+K]+	492.178308	212.4
[M+H-H2O]+	436.212410	199.7
[M+HCOO]-	498.213351	225.2
[M+CH3COO]-	512.229001	235.3
[M+Na-2H]-	474.189816	205.5
[M]+	453.21460142	217.7
[M]-	453.21569858	217.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe