Chembl4525744 (C27H36N2O5)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2NCCCCC=O)C(=O)O

InChI

InChI=1S/C27H36N2O5/c1-4-34-25-17-20(12-13-22(25)27(32)33)18-26(31)29-24(16-19(2)3)21-10-6-7-11-23(21)28-14-8-5-9-15-30/h6-7,10-13,15,17,19,24,28H,4-5,8-9,14,16,18H2,1-3H3,(H,29,31)(H,32,33)/t24-/m0/s1

InChIKey

SYOVMHHUXYXBQJ-DEOSSOPVSA-N

Compound name

2-ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(5-oxopentylamino)phenyl]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]+	469.269696	218.4
[M+Na]+	491.251638	218.6
[M-H]-	467.255144	221.9
[M+NH4]+	486.296243	224.4
[M+K]+	507.225578	215.3
[M+H-H2O]+	451.259680	208.1
[M+HCOO]-	513.260621	236.2
[M+CH3COO]-	527.276271	242.9
[M+Na-2H]-	489.237086	213.3
[M]+	468.26187142	222.1
[M]-	468.26296858	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.269696

218.4

[M+Na]+

491.251638

218.6

[M-H]-

467.255144

221.9

[M+NH4]+

486.296243

224.4

[M+K]+

507.225578

215.3

[M+H-H2O]+

451.259680

208.1

[M+HCOO]-

513.260621

236.2

[M+CH3COO]-

527.276271

242.9

[M+Na-2H]-

489.237086

213.3

[M]+

468.26187142

222.1

[M]-

468.26296858

222.1

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

Chembl4525744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe