PubChemLite - Cc0651 (C20H21Cl2NO6)

Structural Information

Molecular Formula

SMILES

COCC(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl)[C@@H]([C@H](C(=O)O)O)O

InChI

InChI=1S/C20H21Cl2NO6/c1-29-10-17(24)23-16(18(25)19(26)20(27)28)6-11-2-4-12(5-3-11)13-7-14(21)9-15(22)8-13/h2-5,7-9,16,18-19,25-26H,6,10H2,1H3,(H,23,24)(H,27,28)/t16-,18-,19+/m0/s1

InChIKey

NTCBTNCWNRCBGX-YTQUADARSA-N

Compound name

(2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic 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]+	442.08188	192.4
[M+Na]+	464.06382	196.7
[M-H]-	440.06732	194.7
[M+NH4]+	459.10842	200.6
[M+K]+	480.03776	192.3
[M+H-H2O]+	424.07186	187.1
[M+HCOO]-	486.07280	199.2
[M+CH3COO]-	500.08845	224.2
[M+Na-2H]-	462.04927	188.6
[M]+	441.07405	197.0
[M]-	441.07515	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.08188

192.4

[M+Na]+

464.06382

196.7

[M-H]-

440.06732

194.7

[M+NH4]+

459.10842

200.6

[M+K]+

480.03776

192.3

[M+H-H2O]+

424.07186

187.1

[M+HCOO]-

486.07280

199.2

[M+CH3COO]-

500.08845

224.2

[M+Na-2H]-

462.04927

188.6

[M]+

441.07405

197.0

[M]-

441.07515

197.0

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

Cc0651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe