PubChemLite - 110714-56-2 (C46H48N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C(C1=O)C=CC=C2C3C(=C(NC(=C3C(=O)OC(C)C)C)C)C(=O)OCCN(C)CCC(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C46H48N2O6/c1-29(2)53-46(51)40-32(5)47-31(4)39(41(40)37-23-16-24-38-42(49)30(3)43(54-44(37)38)35-21-14-9-15-22-35)45(50)52-28-27-48(6)26-25-36(33-17-10-7-11-18-33)34-19-12-8-13-20-34/h7-24,29,36,41,47H,25-28H2,1-6H3

InChIKey

WEVXFHAZTQKHKG-UHFFFAOYSA-N

Compound name

3-O-[2-[3,3-diphenylpropyl(methyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-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]+	725.35854	282.7
[M+Na]+	747.34048	281.7
[M-H]-	723.34398	295.5
[M+NH4]+	742.38508	275.4
[M+K]+	763.31442	279.1
[M+H-H2O]+	707.34852	265.7
[M+HCOO]-	769.34946	291.4
[M+CH3COO]-	783.36511	290.9
[M+Na-2H]-	745.32593	273.8
[M]+	724.35071	286.5
[M]-	724.35181	286.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.35854

282.7

[M+Na]+

747.34048

281.7

[M-H]-

723.34398

295.5

[M+NH4]+

742.38508

275.4

[M+K]+

763.31442

279.1

[M+H-H2O]+

707.34852

265.7

[M+HCOO]-

769.34946

291.4

[M+CH3COO]-

783.36511

290.9

[M+Na-2H]-

745.32593

273.8

[M]+

724.35071

286.5

[M]-

724.35181

286.5

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

110714-56-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe