PubChemLite - Fantofarone (C31H38N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CN2C=CC=CC2=C1S(=O)(=O)C3=CC=C(C=C3)OCCCN(C)CCC4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-9-28(33)31(27)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3

InChIKey

ITAMRBIZWGDOHW-UHFFFAOYSA-N

Compound name

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine

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]+	551.25738	238.5
[M+Na]+	573.23932	243.8
[M-H]-	549.24282	248.9
[M+NH4]+	568.28392	245.2
[M+K]+	589.21326	239.7
[M+H-H2O]+	533.24736	227.8
[M+HCOO]-	595.24830	253.8
[M+CH3COO]-	609.26395	255.1
[M+Na-2H]-	571.22477	236.5
[M]+	550.24955	251.0
[M]-	550.25065	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.25738

238.5

[M+Na]+

573.23932

243.8

[M-H]-

549.24282

248.9

[M+NH4]+

568.28392

245.2

[M+K]+

589.21326

239.7

[M+H-H2O]+

533.24736

227.8

[M+HCOO]-

595.24830

253.8

[M+CH3COO]-

609.26395

255.1

[M+Na-2H]-

571.22477

236.5

[M]+

550.24955

251.0

[M]-

550.25065

251.0

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

Fantofarone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe