PubChemLite - 618074-29-6 (C27H31NO5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCC=C)\O)/C(=O)C(=O)N2CCCOC

InChI

InChI=1S/C27H31NO5/c1-5-16-33-22-13-11-21(12-14-22)25(29)23-24(20-9-7-19(8-10-20)18(2)3)28(15-6-17-32-4)27(31)26(23)30/h5,7-14,18,24,29H,1,6,15-17H2,2-4H3/b25-23+

InChIKey

WYABUGAZNCMFSP-WJTDDFOZSA-N

Compound name

(4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-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]+	450.22748	210.5
[M+Na]+	472.20942	215.2
[M-H]-	448.21292	217.2
[M+NH4]+	467.25402	219.0
[M+K]+	488.18336	209.6
[M+H-H2O]+	432.21746	201.1
[M+HCOO]-	494.21840	226.4
[M+CH3COO]-	508.23405	233.1
[M+Na-2H]-	470.19487	203.1
[M]+	449.21965	213.4
[M]-	449.22075	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.22748

210.5

[M+Na]+

472.20942

215.2

[M-H]-

448.21292

217.2

[M+NH4]+

467.25402

219.0

[M+K]+

488.18336

209.6

[M+H-H2O]+

432.21746

201.1

[M+HCOO]-

494.21840

226.4

[M+CH3COO]-

508.23405

233.1

[M+Na-2H]-

470.19487

203.1

[M]+

449.21965

213.4

[M]-

449.22075

213.4

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

618074-29-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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