PubChemLite - Brn 6028807 (C38H59F2NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OC(F)F)C(=O)OCCCCCCCCCCC)C)C

InChI

InChI=1S/C38H59F2NO5/c1-5-7-9-11-13-15-17-19-23-27-44-36(42)33-29(3)41-30(4)34(35(33)31-25-21-22-26-32(31)46-38(39)40)37(43)45-28-24-20-18-16-14-12-10-8-6-2/h21-22,25-26,35,38,41H,5-20,23-24,27-28H2,1-4H3

InChIKey

CJUIMSOPQDIJNA-UHFFFAOYSA-N

Compound name

diundecyl 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]+	648.44344	270.3
[M+Na]+	670.42538	268.5
[M-H]-	646.42888	267.7
[M+NH4]+	665.46998	268.8
[M+K]+	686.39932	261.6
[M+H-H2O]+	630.43342	256.2
[M+HCOO]-	692.43436	278.0
[M+CH3COO]-	706.45001	272.9
[M+Na-2H]-	668.41083	256.5
[M]+	647.43561	278.2
[M]-	647.43671	278.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.44344

270.3

[M+Na]+

670.42538

268.5

[M-H]-

646.42888

267.7

[M+NH4]+

665.46998

268.8

[M+K]+

686.39932

261.6

[M+H-H2O]+

630.43342

256.2

[M+HCOO]-

692.43436

278.0

[M+CH3COO]-

706.45001

272.9

[M+Na-2H]-

668.41083

256.5

[M]+

647.43561

278.2

[M]-

647.43671

278.2

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

Brn 6028807

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe