PubChemLite - Monlunabant (C26H22ClF3N6O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)N/C(=N/C(=N\S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F)/N2C[C@@H](C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)/N

InChI

InChI=1S/C26H22ClF3N6O3S/c1-16(37)32-24(31)33-25(35-40(38,39)21-13-9-19(10-14-21)26(28,29)30)36-15-22(17-5-3-2-4-6-17)23(34-36)18-7-11-20(27)12-8-18/h2-14,22H,15H2,1H3,(H3,31,32,33,35,37)/t22-/m1/s1

InChIKey

GYJPQNPVIJXXTA-JOCHJYFZSA-N

Compound name

N-[(E)-N'-[(E)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidoyl]acetamide

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]+	591.11873	233.9
[M+Na]+	613.10067	239.3
[M-H]-	589.10417	242.6
[M+NH4]+	608.14527	236.8
[M+K]+	629.07461	232.4
[M+H-H2O]+	573.10871	221.0
[M+HCOO]-	635.10965	242.8
[M+CH3COO]-	649.12530	259.9
[M+Na-2H]-	611.08612	233.6
[M]+	590.11090	233.5
[M]-	590.11200	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.11873

233.9

[M+Na]+

613.10067

239.3

[M-H]-

589.10417

242.6

[M+NH4]+

608.14527

236.8

[M+K]+

629.07461

232.4

[M+H-H2O]+

573.10871

221.0

[M+HCOO]-

635.10965

242.8

[M+CH3COO]-

649.12530

259.9

[M+Na-2H]-

611.08612

233.6

[M]+

590.11090

233.5

[M]-

590.11200

233.5

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

Monlunabant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe