PubChemLite - 609796-63-6 (C32H34N2O6S)

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)OCC=C)C)C4=CC=C(C=C4)C(C)C)/O

InChI

InChI=1S/C32H34N2O6S/c1-6-8-18-39-24-15-13-23(14-16-24)27(35)25-26(22-11-9-21(10-12-22)19(3)4)34(30(37)28(25)36)32-33-20(5)29(41-32)31(38)40-17-7-2/h7,9-16,19,26,35H,2,6,8,17-18H2,1,3-5H3/b27-25+

InChIKey

DRVRARWYPXXXFJ-IMVLJIQESA-N

Compound name

prop-2-enyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)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]+	575.22103	240.4
[M+Na]+	597.20297	244.9
[M-H]-	573.20647	250.0
[M+NH4]+	592.24757	244.7
[M+K]+	613.17691	239.1
[M+H-H2O]+	557.21101	231.9
[M+HCOO]-	619.21195	250.1
[M+CH3COO]-	633.22760	253.6
[M+Na-2H]-	595.18842	227.3
[M]+	574.21320	247.3
[M]-	574.21430	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.22103

240.4

[M+Na]+

597.20297

244.9

[M-H]-

573.20647

250.0

[M+NH4]+

592.24757

244.7

[M+K]+

613.17691

239.1

[M+H-H2O]+

557.21101

231.9

[M+HCOO]-

619.21195

250.1

[M+CH3COO]-

633.22760

253.6

[M+Na-2H]-

595.18842

227.3

[M]+

574.21320

247.3

[M]-

574.21430

247.3

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

609796-63-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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