PubChemLite - 232271-19-1 (C24H21Cl2NO5)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl

InChI

InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1

InChIKey

DRSJLVGDSNWQBI-SFHVURJKSA-N

Compound name

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)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]+	474.08696	209.2
[M+Na]+	496.06890	224.0
[M+NH4]+	491.11350	215.1
[M+K]+	512.04284	216.3
[M-H]-	472.07240	214.2
[M+Na-2H]-	494.05435	216.8
[M]+	473.07913	213.3
[M]-	473.08023	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.08696

209.2

[M+Na]+

496.06890

224.0

[M+NH4]+

491.11350

215.1

[M+K]+

512.04284

216.3

[M-H]-

472.07240

214.2

[M+Na-2H]-

494.05435

216.8

[M]+

473.07913

213.3

[M]-

473.08023

213.3

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

232271-19-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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