PubChemLite - Chembl426500 (C28H27F2N7O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=CC=CC=C3)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C28H27F2N7O2/c1-34(16-28(39,17-35-19-31-18-32-35)25-12-9-23(29)13-26(25)30)14-22-7-10-24(11-8-22)36-20-33-37(27(36)38)15-21-5-3-2-4-6-21/h2-13,18-20,39H,14-17H2,1H3

InChIKey

OFSJFKLOYQSCES-UHFFFAOYSA-N

Compound name

2-benzyl-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-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]+	532.22668	222.4
[M+Na]+	554.20862	229.9
[M-H]-	530.21212	229.9
[M+NH4]+	549.25322	222.0
[M+K]+	570.18256	221.1
[M+H-H2O]+	514.21666	206.6
[M+HCOO]-	576.21760	236.6
[M+CH3COO]-	590.23325	228.2
[M+Na-2H]-	552.19407	221.4
[M]+	531.21885	224.3
[M]-	531.21995	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.22668

222.4

[M+Na]+

554.20862

229.9

[M-H]-

530.21212

229.9

[M+NH4]+

549.25322

222.0

[M+K]+

570.18256

221.1

[M+H-H2O]+

514.21666

206.6

[M+HCOO]-

576.21760

236.6

[M+CH3COO]-

590.23325

228.2

[M+Na-2H]-

552.19407

221.4

[M]+

531.21885

224.3

[M]-

531.21995

224.3

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

Chembl426500

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe