617697-97-9 (C26H23FN2O7S)

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)/O)F

InChI

InChI=1S/C26H23FN2O7S/c1-12-6-7-15(10-16(12)27)21(30)19-20(14-8-9-17(34-3)18(11-14)35-4)29(24(32)22(19)31)26-28-13(2)23(37-26)25(33)36-5/h6-11,20,30H,1-5H3/b21-19-

InChIKey

IOKXITJCFGPGCA-VZCXRCSSSA-N

Compound name

methyl 2-[(3Z)-2-(3,4-dimethoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-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]+	527.128276	221.7
[M+Na]+	549.110218	230.3
[M-H]-	525.113724	231.7
[M+NH4]+	544.154823	228.6
[M+K]+	565.084158	225.9
[M+H-H2O]+	509.118260	213.5
[M+HCOO]-	571.119201	233.3
[M+CH3COO]-	585.134851	244.0
[M+Na-2H]-	547.095666	210.8
[M]+	526.12045142	229.3
[M]-	526.12154858	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.128276

221.7

[M+Na]+

549.110218

230.3

[M-H]-

525.113724

231.7

[M+NH4]+

544.154823

228.6

[M+K]+

565.084158

225.9

[M+H-H2O]+

509.118260

213.5

[M+HCOO]-

571.119201

233.3

[M+CH3COO]-

585.134851

244.0

[M+Na-2H]-

547.095666

210.8

[M]+

526.12045142

229.3

[M]-

526.12154858

229.3

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

617697-97-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe