PubChemLite - Vt-1598 (C31H20F4N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1COC2=CC=C(C=C2)C#CC3=CN=C(C=C3)C([C@](CN4C=NN=N4)(C5=C(C=C(C=C5)F)F)O)(F)F)C#N

InChI

InChI=1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2/t30-/m0/s1

InChIKey

UDGASIIGNCBLSI-PMERELPUSA-N

Compound name

4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]ethynyl]phenoxy]methyl]benzonitrile

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]+	585.16568	230.0
[M+Na]+	607.14762	238.7
[M+NH4]+	602.19222	226.6
[M+K]+	623.12156	228.2
[M-H]-	583.15112	218.7
[M+Na-2H]-	605.13307	229.2
[M]+	584.15785	227.1
[M]-	584.15895	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.16568

230.0

[M+Na]+

607.14762

238.7

[M+NH4]+

602.19222

226.6

[M+K]+

623.12156

228.2

[M-H]-

583.15112

218.7

[M+Na-2H]-

605.13307

229.2

[M]+

584.15785

227.1

[M]-

584.15895

227.1

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

Vt-1598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe