PubChemLite - Sudoterb (C29H28F3N5O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(N1NC(=O)C2=CC=NC=C2)C3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C29H28F3N5O/c1-21-24(20-35-14-16-36(17-15-35)26-9-5-8-25(19-26)29(30,31)32)18-27(22-6-3-2-4-7-22)37(21)34-28(38)23-10-12-33-13-11-23/h2-13,18-19H,14-17,20H2,1H3,(H,34,38)

InChIKey

PRXZOPNJRFEGRH-UHFFFAOYSA-N

Compound name

N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-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]+	520.23188	226.4
[M+Na]+	542.21382	230.8
[M-H]-	518.21732	232.2
[M+NH4]+	537.25842	226.9
[M+K]+	558.18776	221.1
[M+H-H2O]+	502.22186	209.2
[M+HCOO]-	564.22280	235.5
[M+CH3COO]-	578.23845	230.3
[M+Na-2H]-	540.19927	222.8
[M]+	519.22405	218.8
[M]-	519.22515	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.23188

226.4

[M+Na]+

542.21382

230.8

[M-H]-

518.21732

232.2

[M+NH4]+

537.25842

226.9

[M+K]+

558.18776

221.1

[M+H-H2O]+

502.22186

209.2

[M+HCOO]-

564.22280

235.5

[M+CH3COO]-

578.23845

230.3

[M+Na-2H]-

540.19927

222.8

[M]+

519.22405

218.8

[M]-

519.22515

218.8

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

Sudoterb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe