PubChemLite - Chembl108138 (C21H22N2O8S)

Structural Information

Molecular Formula

SMILES

CC1C(=O)N(C(S1)C2=CC(=C(C(=C2)OC)O)OC)C(CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C21H22N2O8S/c1-11-19(25)22(15(21(26)27)8-12-4-6-14(7-5-12)23(28)29)20(32-11)13-9-16(30-2)18(24)17(10-13)31-3/h4-7,9-11,15,20,24H,8H2,1-3H3,(H,26,27)

InChIKey

ZQHLVBFQXDCKIC-UHFFFAOYSA-N

Compound name

2-[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-(4-nitrophenyl)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]+	463.11696	204.4
[M+Na]+	485.09890	207.7
[M-H]-	461.10240	210.5
[M+NH4]+	480.14350	210.8
[M+K]+	501.07284	200.4
[M+H-H2O]+	445.10694	200.5
[M+HCOO]-	507.10788	216.2
[M+CH3COO]-	521.12353	223.2
[M+Na-2H]-	483.08435	201.2
[M]+	462.10913	206.7
[M]-	462.11023	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.11696

204.4

[M+Na]+

485.09890

207.7

[M-H]-

461.10240

210.5

[M+NH4]+

480.14350

210.8

[M+K]+

501.07284

200.4

[M+H-H2O]+

445.10694

200.5

[M+HCOO]-

507.10788

216.2

[M+CH3COO]-

521.12353

223.2

[M+Na-2H]-

483.08435

201.2

[M]+

462.10913

206.7

[M]-

462.11023

206.7

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

Chembl108138

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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