PubChemLite - Chembl283866 (C26H20Cl2N2O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC=C(C=C2)C3=NC=CS3)C(=O)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H20Cl2N2O3S/c27-20-10-11-21(22(28)15-20)25(31)30(23(26(32)33)14-17-4-2-1-3-5-17)16-18-6-8-19(9-7-18)24-29-12-13-34-24/h1-13,15,23H,14,16H2,(H,32,33)/t23-/m0/s1

InChIKey

SQXQXPOVONSJCL-QHCPKHFHSA-N

Compound name

(2S)-2-[(2,4-dichlorobenzoyl)-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]-3-phenylpropanoic 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]+	511.06444	216.0
[M+Na]+	533.04638	221.9
[M-H]-	509.04988	227.0
[M+NH4]+	528.09098	223.7
[M+K]+	549.02032	214.9
[M+H-H2O]+	493.05442	207.3
[M+HCOO]-	555.05536	222.2
[M+CH3COO]-	569.07101	223.5
[M+Na-2H]-	531.03183	211.7
[M]+	510.05661	222.9
[M]-	510.05771	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.06444

216.0

[M+Na]+

533.04638

221.9

[M-H]-

509.04988

227.0

[M+NH4]+

528.09098

223.7

[M+K]+

549.02032

214.9

[M+H-H2O]+

493.05442

207.3

[M+HCOO]-

555.05536

222.2

[M+CH3COO]-

569.07101

223.5

[M+Na-2H]-

531.03183

211.7

[M]+

510.05661

222.9

[M]-

510.05771

222.9

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

Chembl283866

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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