PubChemLite - Em-800 (C39H47NO6)

Structural Information

Molecular Formula

SMILES

CC1=C([C@@H](OC2=C1C=CC(=C2)OC(=O)C(C)(C)C)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)OC(=O)C(C)(C)C

InChI

InChI=1S/C39H47NO6/c1-26-32-20-19-31(45-37(42)39(5,6)7)25-33(32)46-35(34(26)27-11-17-30(18-12-27)44-36(41)38(2,3)4)28-13-15-29(16-14-28)43-24-23-40-21-9-8-10-22-40/h11-20,25,35H,8-10,21-24H2,1-7H3/t35-/m0/s1

InChIKey

OEKMGABCSLYWOP-DHUJRADRSA-N

Compound name

[4-[(2S)-7-(2,2-dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate

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]+	626.34761	255.1
[M+Na]+	648.32955	267.6
[M+NH4]+	643.37415	259.1
[M+K]+	664.30349	260.9
[M-H]-	624.33305	262.3
[M+Na-2H]-	646.31500	260.9
[M]+	625.33978	259.1
[M]-	625.34088	259.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.34761

255.1

[M+Na]+

648.32955

267.6

[M+NH4]+

643.37415

259.1

[M+K]+

664.30349

260.9

[M-H]-

624.33305

262.3

[M+Na-2H]-

646.31500

260.9

[M]+

625.33978

259.1

[M]-

625.34088

259.1

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

Em-800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe