PubChemLite - 618073-37-3 (C32H36N2O8S)

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)OCCCC)OC)/O

InChI

InChI=1S/C32H36N2O8S/c1-6-8-16-41-22-13-10-20(11-14-22)27(35)25-26(21-12-15-23(24(18-21)39-4)42-17-9-7-2)34(30(37)28(25)36)32-33-19(3)29(43-32)31(38)40-5/h10-15,18,26,35H,6-9,16-17H2,1-5H3/b27-25+

InChIKey

BPCPOYNODDHMRO-IMVLJIQESA-N

Compound name

methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(4-butoxyphenyl)-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]+	609.22652	245.7
[M+Na]+	631.20846	249.9
[M-H]-	607.21196	255.3
[M+NH4]+	626.25306	248.6
[M+K]+	647.18240	246.0
[M+H-H2O]+	591.21650	236.8
[M+HCOO]-	653.21744	256.4
[M+CH3COO]-	667.23309	258.9
[M+Na-2H]-	629.19391	233.8
[M]+	608.21869	256.7
[M]-	608.21979	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.22652

245.7

[M+Na]+

631.20846

249.9

[M-H]-

607.21196

255.3

[M+NH4]+

626.25306

248.6

[M+K]+

647.18240

246.0

[M+H-H2O]+

591.21650

236.8

[M+HCOO]-

653.21744

256.4

[M+CH3COO]-

667.23309

258.9

[M+Na-2H]-

629.19391

233.8

[M]+

608.21869

256.7

[M]-

608.21979

256.7

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

618073-37-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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