PubChemLite - Brn 6030075 (C40H63F2NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OC(F)F)C(=O)OCCCCCCCCCCCC)C)C

InChI

InChI=1S/C40H63F2NO5/c1-5-7-9-11-13-15-17-19-21-25-29-46-38(44)35-31(3)43-32(4)36(37(35)33-27-23-24-28-34(33)48-40(41)42)39(45)47-30-26-22-20-18-16-14-12-10-8-6-2/h23-24,27-28,37,40,43H,5-22,25-26,29-30H2,1-4H3

InChIKey

MECZMBWWTDXHPF-UHFFFAOYSA-N

Compound name

didodecyl 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]+	676.47468	278.5
[M+Na]+	698.45662	275.8
[M-H]-	674.46012	275.5
[M+NH4]+	693.50122	251.1
[M+K]+	714.43056	268.6
[M+H-H2O]+	658.46466	264.1
[M+HCOO]-	720.46560	259.3
[M+CH3COO]-	734.48125	278.4
[M+Na-2H]-	696.44207	263.9
[M]+	675.46685	287.1
[M]-	675.46795	287.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.47468

278.5

[M+Na]+

698.45662

275.8

[M-H]-

674.46012

275.5

[M+NH4]+

693.50122

251.1

[M+K]+

714.43056

268.6

[M+H-H2O]+

658.46466

264.1

[M+HCOO]-

720.46560

259.3

[M+CH3COO]-

734.48125

278.4

[M+Na-2H]-

696.44207

263.9

[M]+

675.46685

287.1

[M]-

675.46795

287.1

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

Brn 6030075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe