PubChemLite - (3e,5r)-3-[[(1r,6s)-1,6-dimethyldecalin-1-yl]-hydroxy-methylene]-5-(1-hydroxyethyl)-1-methyl-pyrrolidine-2,4-dione (C20H31NO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC2C(C1)CCC[C@@]2(C)/C(=C\3/C(=O)[C@H](N(C3=O)C)C(C)O)/O

InChI

InChI=1S/C20H31NO4/c1-11-7-8-14-13(10-11)6-5-9-20(14,3)18(24)15-17(23)16(12(2)22)21(4)19(15)25/h11-14,16,22,24H,5-10H2,1-4H3/b18-15+/t11-,12?,13?,14?,16+,20+/m0/s1

InChIKey

IVJZJEVTJBKZML-CLTHLOKHSA-N

Compound name

(3E,5R)-3-[[(1R,6S)-1,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)-1-methylpyrrolidine-2,4-dione

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]+	350.23258	185.5
[M+Na]+	372.21452	189.3
[M-H]-	348.21802	187.7
[M+NH4]+	367.25912	200.9
[M+K]+	388.18846	185.0
[M+H-H2O]+	332.22256	180.2
[M+HCOO]-	394.22350	193.0
[M+CH3COO]-	408.23915	212.2
[M+Na-2H]-	370.19997	178.6
[M]+	349.22475	178.2
[M]-	349.22585	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.23258

185.5

[M+Na]+

372.21452

189.3

[M-H]-

348.21802

187.7

[M+NH4]+

367.25912

200.9

[M+K]+

388.18846

185.0

[M+H-H2O]+

332.22256

180.2

[M+HCOO]-

394.22350

193.0

[M+CH3COO]-

408.23915

212.2

[M+Na-2H]-

370.19997

178.6

[M]+

349.22475

178.2

[M]-

349.22585

178.2

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

(3e,5r)-3-[[(1r,6s)-1,6-dimethyldecalin-1-yl]-hydroxy-methylene]-5-(1-hydroxyethyl)-1-methyl-pyrrolidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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