PubChemLite - Mk-7725 (C25H19F6N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=NC(=NO1)C2=C3C(=CC=C2)NC4=C(CN3S(=O)(=O)C5=CC=C(C=C5)OC(F)(F)F)C=CC(=N4)C(F)(F)F)O

InChI

InChI=1S/C25H19F6N5O5S/c1-23(2,37)22-34-21(35-41-22)16-4-3-5-17-19(16)36(12-13-6-11-18(24(26,27)28)33-20(13)32-17)42(38,39)15-9-7-14(8-10-15)40-25(29,30)31/h3-11,37H,12H2,1-2H3,(H,32,33)

InChIKey

WQQNCCUPGPFWOI-UHFFFAOYSA-N

Compound name

2-[3-[6-[4-(trifluoromethoxy)phenyl]sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazol-5-yl]propan-2-ol

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]+	616.10842	214.6
[M+Na]+	638.09036	217.6
[M+NH4]+	633.13496	212.9
[M+K]+	654.06430	217.2
[M-H]-	614.09386	208.8
[M+Na-2H]-	636.07581	214.1
[M]+	615.10059	213.2
[M]-	615.10169	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.10842

214.6

[M+Na]+

638.09036

217.6

[M+NH4]+

633.13496

212.9

[M+K]+

654.06430

217.2

[M-H]-

614.09386

208.8

[M+Na-2H]-

636.07581

214.1

[M]+

615.10059

213.2

[M]-

615.10169

213.2

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

Mk-7725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe