PubChemLite - Chembl4455535 (C25H26F5N9O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCC2=NN(N=N2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C25H26F5N9O/c26-19-4-5-21(22(27)13-19)24(40,14-38-17-31-16-32-38)15-39-34-23(33-35-39)6-7-36-8-10-37(11-9-36)20-3-1-2-18(12-20)25(28,29)30/h1-5,12-13,16-17,40H,6-11,14-15H2

InChIKey

PUGASBKGWOKMEU-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]tetrazol-2-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]+	564.22528	227.3
[M+Na]+	586.20722	234.6
[M-H]-	562.21072	226.0
[M+NH4]+	581.25182	221.8
[M+K]+	602.18116	223.5
[M+H-H2O]+	546.21526	209.0
[M+HCOO]-	608.21620	228.0
[M+CH3COO]-	622.23185	229.2
[M+Na-2H]-	584.19267	223.4
[M]+	563.21745	221.2
[M]-	563.21855	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.22528

227.3

[M+Na]+

586.20722

234.6

[M-H]-

562.21072

226.0

[M+NH4]+

581.25182

221.8

[M+K]+

602.18116

223.5

[M+H-H2O]+

546.21526

209.0

[M+HCOO]-

608.21620

228.0

[M+CH3COO]-

622.23185

229.2

[M+Na-2H]-

584.19267

223.4

[M]+

563.21745

221.2

[M]-

563.21855

221.2

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

Chembl4455535

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe