PubChemLite - 617695-35-9 (C27H25FN2O6S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=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)F)/O

InChI

InChI=1S/C27H25FN2O6S/c1-4-5-14-36-19-12-8-17(9-13-19)22(31)20-21(16-6-10-18(28)11-7-16)30(25(33)23(20)32)27-29-15(2)24(37-27)26(34)35-3/h6-13,21,31H,4-5,14H2,1-3H3/b22-20+

InChIKey

VUGWLQIPOHJQTM-LSDHQDQOSA-N

Compound name

methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-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]+	525.14898	224.2
[M+Na]+	547.13092	231.2
[M-H]-	523.13442	233.2
[M+NH4]+	542.17552	230.8
[M+K]+	563.10486	225.7
[M+H-H2O]+	507.13896	215.2
[M+HCOO]-	569.13990	235.4
[M+CH3COO]-	583.15555	241.8
[M+Na-2H]-	545.11637	213.4
[M]+	524.14115	229.8
[M]-	524.14225	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.14898

224.2

[M+Na]+

547.13092

231.2

[M-H]-

523.13442

233.2

[M+NH4]+

542.17552

230.8

[M+K]+

563.10486

225.7

[M+H-H2O]+

507.13896

215.2

[M+HCOO]-

569.13990

235.4

[M+CH3COO]-

583.15555

241.8

[M+Na-2H]-

545.11637

213.4

[M]+

524.14115

229.8

[M]-

524.14225

229.8

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

617695-35-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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