PubChemLite - 617695-45-1 (C32H36N2O7S)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCCCC)\O)/C(=O)C(=O)N2C4=NC(=C(S4)C(=O)OC)C

InChI

InChI=1S/C32H36N2O7S/c1-5-7-9-19-41-23-14-10-21(11-15-23)26-25(27(35)22-12-16-24(17-13-22)40-18-8-6-2)28(36)30(37)34(26)32-33-20(3)29(42-32)31(38)39-4/h10-17,26,35H,5-9,18-19H2,1-4H3/b27-25+

InChIKey

HAKNHILCCMLISN-IMVLJIQESA-N

Compound name

methyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-pentoxyphenyl)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]+	593.23158	243.9
[M+Na]+	615.21352	248.0
[M-H]-	591.21702	253.3
[M+NH4]+	610.25812	247.5
[M+K]+	631.18746	243.0
[M+H-H2O]+	575.22156	234.9
[M+HCOO]-	637.22250	254.6
[M+CH3COO]-	651.23815	255.3
[M+Na-2H]-	613.19897	232.1
[M]+	592.22375	253.2
[M]-	592.22485	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.23158

243.9

[M+Na]+

615.21352

248.0

[M-H]-

591.21702

253.3

[M+NH4]+

610.25812

247.5

[M+K]+

631.18746

243.0

[M+H-H2O]+

575.22156

234.9

[M+HCOO]-

637.22250

254.6

[M+CH3COO]-

651.23815

255.3

[M+Na-2H]-

613.19897

232.1

[M]+

592.22375

253.2

[M]-

592.22485

253.2

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

617695-45-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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