Arh-049020 (C24H31NO6)

Structural Information

Molecular Formula

SMILES

CCO[C@@H](CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)NC(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C24H31NO6/c1-5-29-21(22(26)27)16-18-8-12-20(13-9-18)30-15-14-17-6-10-19(11-7-17)25-23(28)31-24(2,3)4/h6-13,21H,5,14-16H2,1-4H3,(H,25,28)(H,26,27)/t21-/m0/s1

InChIKey

QNDFBOXBUCDYNZ-NRFANRHFSA-N

Compound name

(2S)-2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoic 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]+	430.222426	205.0
[M+Na]+	452.204368	207.1
[M-H]-	428.207874	209.3
[M+NH4]+	447.248973	213.2
[M+K]+	468.178308	205.4
[M+H-H2O]+	412.212410	195.9
[M+HCOO]-	474.213351	222.4
[M+CH3COO]-	488.229001	228.6
[M+Na-2H]-	450.189816	204.3
[M]+	429.21460142	210.3
[M]-	429.21569858	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.222426

205.0

[M+Na]+

452.204368

207.1

[M-H]-

428.207874

209.3

[M+NH4]+

447.248973

213.2

[M+K]+

468.178308

205.4

[M+H-H2O]+

412.212410

195.9

[M+HCOO]-

474.213351

222.4

[M+CH3COO]-

488.229001

228.6

[M+Na-2H]-

450.189816

204.3

[M]+

429.21460142

210.3

[M]-

429.21569858

210.3

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

Arh-049020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe