PubChemLite - 618074-25-2 (C27H31NO5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCC=C)\O)/C(=O)C(=O)N2CCOC

InChI

InChI=1S/C27H31NO5/c1-6-16-33-21-13-9-19(10-14-21)24(29)22-23(28(15-17-32-5)26(31)25(22)30)18-7-11-20(12-8-18)27(2,3)4/h6-14,23,29H,1,15-17H2,2-5H3/b24-22+

InChIKey

AAWMCPZEWVMPCH-ZNTNEXAZSA-N

Compound name

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)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	210.6
[M+Na]+	472.20942	216.1
[M-H]-	448.21292	217.6
[M+NH4]+	467.25402	219.4
[M+K]+	488.18336	210.7
[M+H-H2O]+	432.21746	201.9
[M+HCOO]-	494.21840	226.0
[M+CH3COO]-	508.23405	232.0
[M+Na-2H]-	470.19487	205.7
[M]+	449.21965	213.6
[M]-	449.22075	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.22748

210.6

[M+Na]+

472.20942

216.1

[M-H]-

448.21292

217.6

[M+NH4]+

467.25402

219.4

[M+K]+

488.18336

210.7

[M+H-H2O]+

432.21746

201.9

[M+HCOO]-

494.21840

226.0

[M+CH3COO]-

508.23405

232.0

[M+Na-2H]-

470.19487

205.7

[M]+

449.21965

213.6

[M]-

449.22075

213.6

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

618074-25-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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