PubChemLite - Kt182 (C27H26N4O2)

Structural Information

Molecular Formula

SMILES

C1CCN(C(C1)C2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC(=C5)CO

InChI

InChI=1S/C27H26N4O2/c32-19-20-7-6-10-24(17-20)21-12-14-22(15-13-21)25-18-31(29-28-25)27(33)30-16-5-4-11-26(30)23-8-2-1-3-9-23/h1-3,6-10,12-15,17-18,26,32H,4-5,11,16,19H2

InChIKey

GICNKPZHUCVFNM-UHFFFAOYSA-N

Compound name

[4-[4-[3-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone

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]+	439.21285	209.7
[M+Na]+	461.19479	225.6
[M+NH4]+	456.23939	215.8
[M+K]+	477.16873	218.6
[M-H]-	437.19829	217.3
[M+Na-2H]-	459.18024	220.7
[M]+	438.20502	214.1
[M]-	438.20612	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21285

209.7

[M+Na]+

461.19479

225.6

[M+NH4]+

456.23939

215.8

[M+K]+

477.16873

218.6

[M-H]-

437.19829

217.3

[M+Na-2H]-

459.18024

220.7

[M]+

438.20502

214.1

[M]-

438.20612

214.1

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

Kt182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe