PubChemLite - 873947-10-5 (C25H23F6N5O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@](CN2)(C#N)N3C=NNC3=O)C4=CC=CC=C4

InChI

InChI=1S/C25H23F6N5O2/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-14-23(18-5-3-2-4-6-18)8-7-22(12-32,13-33-23)36-15-34-35-21(36)37/h2-6,9-11,15-16,33H,7-8,13-14H2,1H3,(H,35,37)/t16-,22-,23-/m1/s1

InChIKey

ACZWFJDLNLZWDP-ZGNKEGEESA-N

Compound name

(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile

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]+	540.18288	216.3
[M+Na]+	562.16482	224.4
[M-H]-	538.16832	211.3
[M+NH4]+	557.20942	218.3
[M+K]+	578.13876	213.8
[M+H-H2O]+	522.17286	194.0
[M+HCOO]-	584.17380	215.7
[M+CH3COO]-	598.18945	243.9
[M+Na-2H]-	560.15027	214.0
[M]+	539.17505	200.5
[M]-	539.17615	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.18288

216.3

[M+Na]+

562.16482

224.4

[M-H]-

538.16832

211.3

[M+NH4]+

557.20942

218.3

[M+K]+

578.13876

213.8

[M+H-H2O]+

522.17286

194.0

[M+HCOO]-

584.17380

215.7

[M+CH3COO]-

598.18945

243.9

[M+Na-2H]-

560.15027

214.0

[M]+

539.17505

200.5

[M]-

539.17615

200.5

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

873947-10-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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