PubChemLite - Cerebrocrast (C26H35F2NO7)

Structural Information

Molecular Formula

SMILES

CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OC(F)F)C(=O)OCCOCCC)C)C

InChI

InChI=1S/C26H35F2NO7/c1-5-11-32-13-15-34-24(30)21-17(3)29-18(4)22(25(31)35-16-14-33-12-6-2)23(21)19-9-7-8-10-20(19)36-26(27)28/h7-10,23,26,29H,5-6,11-16H2,1-4H3

InChIKey

ASCWBYZMMHUZMQ-UHFFFAOYSA-N

Compound name

bis(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-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]+	512.24544	222.8
[M+Na]+	534.22738	225.9
[M-H]-	510.23088	222.8
[M+NH4]+	529.27198	226.9
[M+K]+	550.20132	223.1
[M+H-H2O]+	494.23542	210.6
[M+HCOO]-	556.23636	235.2
[M+CH3COO]-	570.25201	243.4
[M+Na-2H]-	532.21283	215.6
[M]+	511.23761	229.6
[M]-	511.23871	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.24544

222.8

[M+Na]+

534.22738

225.9

[M-H]-

510.23088

222.8

[M+NH4]+

529.27198

226.9

[M+K]+

550.20132

223.1

[M+H-H2O]+

494.23542

210.6

[M+HCOO]-

556.23636

235.2

[M+CH3COO]-

570.25201

243.4

[M+Na-2H]-

532.21283

215.6

[M]+

511.23761

229.6

[M]-

511.23871

229.6

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

Cerebrocrast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe