PubChemLite - Chembl445929 (C30H31F2N7O2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)CN2C(=O)N(C=N2)C3=CC=C(C=C3)CN(C)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C30H31F2N7O2/c1-3-22-4-6-24(7-5-22)16-39-29(40)38(21-35-39)26-11-8-23(9-12-26)15-36(2)17-30(41,18-37-20-33-19-34-37)27-13-10-25(31)14-28(27)32/h4-14,19-21,41H,3,15-18H2,1-2H3

InChIKey

WMWOIGFYXLMFRP-UHFFFAOYSA-N

Compound name

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[(4-ethylphenyl)methyl]-1,2,4-triazol-3-one

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]+	560.25801	232.0
[M+Na]+	582.23995	239.4
[M-H]-	558.24345	239.5
[M+NH4]+	577.28455	230.7
[M+K]+	598.21389	230.3
[M+H-H2O]+	542.24799	216.1
[M+HCOO]-	604.24893	245.5
[M+CH3COO]-	618.26458	237.2
[M+Na-2H]-	580.22540	229.2
[M]+	559.25018	234.9
[M]-	559.25128	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.25801

232.0

[M+Na]+

582.23995

239.4

[M-H]-

558.24345

239.5

[M+NH4]+

577.28455

230.7

[M+K]+

598.21389

230.3

[M+H-H2O]+

542.24799

216.1

[M+HCOO]-

604.24893

245.5

[M+CH3COO]-

618.26458

237.2

[M+Na-2H]-

580.22540

229.2

[M]+

559.25018

234.9

[M]-

559.25128

234.9

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

Chembl445929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe