PubChemLite - 617697-94-6 (C27H25FN2O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC(=C(C(=C4)OC)OC)OC)/O)F

InChI

InChI=1S/C27H25FN2O8S/c1-12-7-8-14(9-16(12)28)21(31)19-20(15-10-17(35-3)23(37-5)18(11-15)36-4)30(25(33)22(19)32)27-29-13(2)24(39-27)26(34)38-6/h7-11,20,31H,1-6H3/b21-19+

InChIKey

GJEBZNKKFSSQPQ-XUTLUUPISA-N

Compound name

methyl 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]+	557.13888	227.6
[M+Na]+	579.12082	235.8
[M-H]-	555.12432	237.6
[M+NH4]+	574.16542	233.2
[M+K]+	595.09476	232.3
[M+H-H2O]+	539.12886	219.4
[M+HCOO]-	601.12980	238.8
[M+CH3COO]-	615.14545	250.5
[M+Na-2H]-	577.10627	216.2
[M]+	556.13105	237.2
[M]-	556.13215	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.13888

227.6

[M+Na]+

579.12082

235.8

[M-H]-

555.12432

237.6

[M+NH4]+

574.16542

233.2

[M+K]+

595.09476

232.3

[M+H-H2O]+

539.12886

219.4

[M+HCOO]-

601.12980

238.8

[M+CH3COO]-

615.14545

250.5

[M+Na-2H]-

577.10627

216.2

[M]+

556.13105

237.2

[M]-

556.13215

237.2

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

617697-94-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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