Chembl379550 (C27H27F2N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)C(=O)NC2=CC=C(C=C2)CN(C)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C27H27F2N5O2/c1-19-4-3-5-21(12-19)26(35)32-23-9-6-20(7-10-23)14-33(2)15-27(36,16-34-18-30-17-31-34)24-11-8-22(28)13-25(24)29/h3-13,17-18,36H,14-16H2,1-2H3,(H,32,35)

InChIKey

WFCDCXCREAEXPP-UHFFFAOYSA-N

Compound name

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

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]+	492.220576	217.4
[M+Na]+	514.202518	222.0
[M-H]-	490.206024	223.9
[M+NH4]+	509.247123	220.7
[M+K]+	530.176458	215.2
[M+H-H2O]+	474.210560	203.0
[M+HCOO]-	536.211501	233.3
[M+CH3COO]-	550.227151	244.7
[M+Na-2H]-	512.187966	217.3
[M]+	491.21275142	216.4
[M]-	491.21384858	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.220576

217.4

[M+Na]+

514.202518

222.0

[M-H]-

490.206024

223.9

[M+NH4]+

509.247123

220.7

[M+K]+

530.176458

215.2

[M+H-H2O]+

474.210560

203.0

[M+HCOO]-

536.211501

233.3

[M+CH3COO]-

550.227151

244.7

[M+Na-2H]-

512.187966

217.3

[M]+

491.21275142

216.4

[M]-

491.21384858

216.4

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

Chembl379550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe