PubChemLite - Celivarone (C34H47NO4)

Structural Information

Molecular Formula

SMILES

CCCCC1=C(C2=C(O1)C=CC(=C2)C(=O)OC(C)C)C(=O)C3=CC=C(C=C3)CCCN(CCCC)CCCC

InChI

InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3

InChIKey

ZCENNVQCOZQSGH-UHFFFAOYSA-N

Compound name

propan-2-yl 2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-1-benzofuran-5-carboxylate

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]+	534.35778	245.9
[M+Na]+	556.33972	247.7
[M-H]-	532.34322	253.6
[M+NH4]+	551.38432	252.9
[M+K]+	572.31366	244.3
[M+H-H2O]+	516.34776	235.5
[M+HCOO]-	578.34870	263.6
[M+CH3COO]-	592.36435	259.3
[M+Na-2H]-	554.32517	238.5
[M]+	533.34995	257.4
[M]-	533.35105	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.35778

245.9

[M+Na]+

556.33972

247.7

[M-H]-

532.34322

253.6

[M+NH4]+

551.38432

252.9

[M+K]+

572.31366

244.3

[M+H-H2O]+

516.34776

235.5

[M+HCOO]-

578.34870

263.6

[M+CH3COO]-

592.36435

259.3

[M+Na-2H]-

554.32517

238.5

[M]+

533.34995

257.4

[M]-

533.35105

257.4

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

Celivarone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe