PubChemLite - 609794-14-1 (C30H30N2O7S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC)C)C4=CC=C(C=C4)OCC=C)/O)C

InChI

InChI=1S/C30H30N2O7S/c1-6-15-39-21-12-9-19(10-13-21)24-23(25(33)20-11-14-22(37-7-2)17(4)16-20)26(34)28(35)32(24)30-31-18(5)27(40-30)29(36)38-8-3/h6,9-14,16,24,33H,1,7-8,15H2,2-5H3/b25-23+

InChIKey

XDJZDDAXPALMSY-WJTDDFOZSA-N

Compound name

ethyl 2-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)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]+	563.18465	235.2
[M+Na]+	585.16659	241.3
[M-H]-	561.17009	245.4
[M+NH4]+	580.21119	240.2
[M+K]+	601.14053	236.1
[M+H-H2O]+	545.17463	226.9
[M+HCOO]-	607.17557	246.6
[M+CH3COO]-	621.19122	250.7
[M+Na-2H]-	583.15204	223.6
[M]+	562.17682	243.7
[M]-	562.17792	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.18465

235.2

[M+Na]+

585.16659

241.3

[M-H]-

561.17009

245.4

[M+NH4]+

580.21119

240.2

[M+K]+

601.14053

236.1

[M+H-H2O]+

545.17463

226.9

[M+HCOO]-

607.17557

246.6

[M+CH3COO]-

621.19122

250.7

[M+Na-2H]-

583.15204

223.6

[M]+

562.17682

243.7

[M]-

562.17792

243.7

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

609794-14-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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