PubChemLite - 609794-64-1 (C28H27FN2O8S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C(S1)N2C(/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C2=O)C4=CC(=C(C(=C4)OC)OC)OC)C

InChI

InChI=1S/C28H27FN2O8S/c1-7-39-27(35)25-14(3)30-28(40-25)31-21(16-11-18(36-4)24(38-6)19(12-16)37-5)20(23(33)26(31)34)22(32)15-9-8-13(2)17(29)10-15/h8-12,21,32H,7H2,1-6H3/b22-20+

InChIKey

JJZDEQUKJUAOIY-LSDHQDQOSA-N

Compound name

ethyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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]+	571.15448	231.7
[M+Na]+	593.13642	239.4
[M-H]-	569.13992	241.5
[M+NH4]+	588.18102	236.8
[M+K]+	609.11036	235.8
[M+H-H2O]+	553.14446	223.3
[M+HCOO]-	615.14540	242.6
[M+CH3COO]-	629.16105	253.2
[M+Na-2H]-	591.12187	219.9
[M]+	570.14665	241.6
[M]-	570.14775	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.15448

231.7

[M+Na]+

593.13642

239.4

[M-H]-

569.13992

241.5

[M+NH4]+

588.18102

236.8

[M+K]+

609.11036

235.8

[M+H-H2O]+

553.14446

223.3

[M+HCOO]-

615.14540

242.6

[M+CH3COO]-

629.16105

253.2

[M+Na-2H]-

591.12187

219.9

[M]+

570.14665

241.6

[M]-

570.14775

241.6

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

609794-64-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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