PubChemLite - Schembl4096071 (C25H32N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C1=CC=CC=C1N2CCCCC2)NC(=O)CC3=CC(=C(C=C3)C(=O)O)O

InChI

InChI=1S/C25H32N2O4/c1-17(2)14-21(19-8-4-5-9-22(19)27-12-6-3-7-13-27)26-24(29)16-18-10-11-20(25(30)31)23(28)15-18/h4-5,8-11,15,17,21,28H,3,6-7,12-14,16H2,1-2H3,(H,26,29)(H,30,31)

InChIKey

FTKOIWGNBGHHGC-UHFFFAOYSA-N

Compound name

2-hydroxy-4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic 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]+	425.24348	203.9
[M+Na]+	447.22542	203.7
[M-H]-	423.22892	207.8
[M+NH4]+	442.27002	209.5
[M+K]+	463.19936	199.5
[M+H-H2O]+	407.23346	193.7
[M+HCOO]-	469.23440	215.3
[M+CH3COO]-	483.25005	228.2
[M+Na-2H]-	445.21087	199.1
[M]+	424.23565	199.0
[M]-	424.23675	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.24348

203.9

[M+Na]+

447.22542

203.7

[M-H]-

423.22892

207.8

[M+NH4]+

442.27002

209.5

[M+K]+

463.19936

199.5

[M+H-H2O]+

407.23346

193.7

[M+HCOO]-

469.23440

215.3

[M+CH3COO]-

483.25005

228.2

[M+Na-2H]-

445.21087

199.1

[M]+

424.23565

199.0

[M]-

424.23675

199.0

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

Schembl4096071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe