PubChemLite - Chembl4453081 (C25H29F2N9O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)CCC3=NN=NN3CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C25H29F2N9O2/c1-38-23-5-3-2-4-22(23)34-12-10-33(11-13-34)9-8-24-30-31-32-36(24)16-25(37,15-35-18-28-17-29-35)20-7-6-19(26)14-21(20)27/h2-7,14,17-18,37H,8-13,15-16H2,1H3

InChIKey

WAGNHVZGYQKVPZ-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-3-(1,2,4-triazol-1-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]+	526.24848	221.4
[M+Na]+	548.23042	227.9
[M-H]-	524.23392	223.2
[M+NH4]+	543.27502	217.0
[M+K]+	564.20436	218.3
[M+H-H2O]+	508.23846	204.7
[M+HCOO]-	570.23940	226.8
[M+CH3COO]-	584.25505	224.6
[M+Na-2H]-	546.21587	218.0
[M]+	525.24065	219.6
[M]-	525.24175	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.24848

221.4

[M+Na]+

548.23042

227.9

[M-H]-

524.23392

223.2

[M+NH4]+

543.27502

217.0

[M+K]+

564.20436

218.3

[M+H-H2O]+

508.23846

204.7

[M+HCOO]-

570.23940

226.8

[M+CH3COO]-

584.25505

224.6

[M+Na-2H]-

546.21587

218.0

[M]+

525.24065

219.6

[M]-

525.24175

219.6

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

Chembl4453081

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe