PubChemLite - Pmid30107136-compound-example54 (C28H28N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1OC(=N2)C3=CC=CC(=C3C)C4=CC=CC=C4)CN5CCCC[C@H]5C(=O)O

InChI

InChI=1S/C28H28N2O3/c1-18-15-20(17-30-14-7-6-13-25(30)28(31)32)16-24-26(18)33-27(29-24)23-12-8-11-22(19(23)2)21-9-4-3-5-10-21/h3-5,8-12,15-16,25H,6-7,13-14,17H2,1-2H3,(H,31,32)/t25-/m0/s1

InChIKey

UWWIGOJLOPXCJZ-VWLOTQADSA-N

Compound name

(2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

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]+	441.21728	210.4
[M+Na]+	463.19922	227.2
[M+NH4]+	458.24382	217.6
[M+K]+	479.17316	220.1
[M-H]-	439.20272	219.3
[M+Na-2H]-	461.18467	218.8
[M]+	440.20945	215.5
[M]-	440.21055	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.21728

210.4

[M+Na]+

463.19922

227.2

[M+NH4]+

458.24382

217.6

[M+K]+

479.17316

220.1

[M-H]-

439.20272

219.3

[M+Na-2H]-

461.18467

218.8

[M]+

440.20945

215.5

[M]-

440.21055

215.5

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

Pmid30107136-compound-example54

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe