PubChemLite - Chembl208076 (C30H29F2N7O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)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/C30H29F2N7O3/c1-21-3-7-23(8-4-21)28(40)15-39-29(41)38(20-35-39)25-10-5-22(6-11-25)14-36(2)16-30(42,17-37-19-33-18-34-37)26-12-9-24(31)13-27(26)32/h3-13,18-20,42H,14-17H2,1-2H3

InChIKey

DVXCGPIIIZNWKY-UHFFFAOYSA-N

Compound name

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methylphenyl)-2-oxoethyl]-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]+	574.23728	232.3
[M+Na]+	596.21922	239.2
[M-H]-	572.22272	240.2
[M+NH4]+	591.26382	230.2
[M+K]+	612.19316	231.2
[M+H-H2O]+	556.22726	216.8
[M+HCOO]-	618.22820	245.3
[M+CH3COO]-	632.24385	237.4
[M+Na-2H]-	594.20467	229.1
[M]+	573.22945	235.3
[M]-	573.23055	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.23728

232.3

[M+Na]+

596.21922

239.2

[M-H]-

572.22272

240.2

[M+NH4]+

591.26382

230.2

[M+K]+

612.19316

231.2

[M+H-H2O]+

556.22726

216.8

[M+HCOO]-

618.22820

245.3

[M+CH3COO]-

632.24385

237.4

[M+Na-2H]-

594.20467

229.1

[M]+

573.22945

235.3

[M]-

573.23055

235.3

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

Chembl208076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe