PubChemLite - Chembl4515276 (C24H27F2N9O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCC2=NN=NN2CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)C5=CC=CC=C5

InChI

InChI=1S/C24H27F2N9O/c25-19-6-7-21(22(26)14-19)24(36,15-34-18-27-17-28-34)16-35-23(29-30-31-35)8-9-32-10-12-33(13-11-32)20-4-2-1-3-5-20/h1-7,14,17-18,36H,8-13,15-16H2

InChIKey

AROBYKRTRHGGCR-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-1-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

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]+	496.23793	214.0
[M+Na]+	518.21987	220.5
[M-H]-	494.22337	215.5
[M+NH4]+	513.26447	210.7
[M+K]+	534.19381	210.4
[M+H-H2O]+	478.22791	197.2
[M+HCOO]-	540.22885	219.6
[M+CH3COO]-	554.24450	217.5
[M+Na-2H]-	516.20532	211.6
[M]+	495.23010	210.4
[M]-	495.23120	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.23793

214.0

[M+Na]+

518.21987

220.5

[M-H]-

494.22337

215.5

[M+NH4]+

513.26447

210.7

[M+K]+

534.19381

210.4

[M+H-H2O]+

478.22791

197.2

[M+HCOO]-

540.22885

219.6

[M+CH3COO]-

554.24450

217.5

[M+Na-2H]-

516.20532

211.6

[M]+

495.23010

210.4

[M]-

495.23120

210.4

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

Chembl4515276

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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