PubChemLite - Cb-839 (C26H24F3N7O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)CC(=O)NC2=NN=C(S2)CCCCC3=NN=C(C=C3)NC(=O)CC4=CC(=CC=C4)OC(F)(F)F

InChI

InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)

InChIKey

PRAAPINBUWJLGA-UHFFFAOYSA-N

Compound name

N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]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]+	572.16858	217.0
[M+Na]+	594.15052	224.6
[M+NH4]+	589.19512	217.4
[M+K]+	610.12446	220.4
[M-H]-	570.15402	216.4
[M+Na-2H]-	592.13597	223.5
[M]+	571.16075	217.6
[M]-	571.16185	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.16858

217.0

[M+Na]+

594.15052

224.6

[M+NH4]+

589.19512

217.4

[M+K]+

610.12446

220.4

[M-H]-

570.15402

216.4

[M+Na-2H]-

592.13597

223.5

[M]+

571.16075

217.6

[M]-

571.16185

217.6

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

Cb-839

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe