PubChemLite - Upidosin (C31H33N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C(C1=O)C=CC=C2C(=O)NCCCN3CCN(CC3)C4=CC=CC=C4OC)C5=CC=CC=C5

InChI

InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)

InChIKey

DUCNHKDCVVSJLG-UHFFFAOYSA-N

Compound name

N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

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]+	512.25438	229.6
[M+Na]+	534.23632	245.5
[M+NH4]+	529.28092	235.3
[M+K]+	550.21026	236.0
[M-H]-	510.23982	239.0
[M+Na-2H]-	532.22177	237.8
[M]+	511.24655	234.6
[M]-	511.24765	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.25438

229.6

[M+Na]+

534.23632

245.5

[M+NH4]+

529.28092

235.3

[M+K]+

550.21026

236.0

[M-H]-

510.23982

239.0

[M+Na-2H]-

532.22177

237.8

[M]+

511.24655

234.6

[M]-

511.24765

234.6

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

Upidosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe