PubChemLite - 110714-55-1 (C38H40N2O6)

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)CC4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C38H40N2O6/c1-23(2)45-38(43)32-26(5)39-25(4)31(37(42)44-21-20-40(6)22-27-14-9-7-10-15-27)33(32)29-18-13-19-30-34(41)24(3)35(46-36(29)30)28-16-11-8-12-17-28/h7-19,23,33,39H,20-22H2,1-6H3

InChIKey

VVXVOQMVIAYTFB-UHFFFAOYSA-N

Compound name

3-O-[2-[benzyl(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]+	621.29592	258.1
[M+Na]+	643.27786	260.7
[M-H]-	619.28136	269.7
[M+NH4]+	638.32246	256.3
[M+K]+	659.25180	258.1
[M+H-H2O]+	603.28590	243.4
[M+HCOO]-	665.28684	270.1
[M+CH3COO]-	679.30249	273.0
[M+Na-2H]-	641.26331	251.7
[M]+	620.28809	263.5
[M]-	620.28919	263.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.29592

258.1

[M+Na]+

643.27786

260.7

[M-H]-

619.28136

269.7

[M+NH4]+

638.32246

256.3

[M+K]+

659.25180

258.1

[M+H-H2O]+

603.28590

243.4

[M+HCOO]-

665.28684

270.1

[M+CH3COO]-

679.30249

273.0

[M+Na-2H]-

641.26331

251.7

[M]+

620.28809

263.5

[M]-

620.28919

263.5

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

110714-55-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe