PubChemLite - Chembl379650 (C30H28ClF2N7O3)

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)Cl

InChI

InChI=1S/C30H28ClF2N7O3/c1-20-3-9-24(26(31)11-20)28(41)14-40-29(42)39(19-36-40)23-7-4-21(5-8-23)13-37(2)15-30(43,16-38-18-34-17-35-38)25-10-6-22(32)12-27(25)33/h3-12,17-19,43H,13-16H2,1-2H3

InChIKey

IAPSYHJTUIPXGA-UHFFFAOYSA-N

Compound name

2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-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]+	608.19832	238.4
[M+Na]+	630.18026	246.7
[M-H]-	606.18376	246.4
[M+NH4]+	625.22486	236.1
[M+K]+	646.15420	237.9
[M+H-H2O]+	590.18830	222.6
[M+HCOO]-	652.18924	246.8
[M+CH3COO]-	666.20489	243.3
[M+Na-2H]-	628.16571	234.1
[M]+	607.19049	244.2
[M]-	607.19159	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.19832

238.4

[M+Na]+

630.18026

246.7

[M-H]-

606.18376

246.4

[M+NH4]+

625.22486

236.1

[M+K]+

646.15420

237.9

[M+H-H2O]+

590.18830

222.6

[M+HCOO]-

652.18924

246.8

[M+CH3COO]-

666.20489

243.3

[M+Na-2H]-

628.16571

234.1

[M]+

607.19049

244.2

[M]-

607.19159

244.2

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

Chembl379650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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