PubChemLite - 488123-24-6 (C30H31NO7)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)C2/C(=C(/C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)\O)/C(=O)C(=O)N2CCOC)O

InChI

InChI=1S/C30H31NO7/c1-4-37-25-17-21(10-13-24(25)32)27-26(29(34)30(35)31(27)14-15-36-3)28(33)23-12-11-22(16-19(23)2)38-18-20-8-6-5-7-9-20/h5-13,16-17,27,32-33H,4,14-15,18H2,1-3H3/b28-26+

InChIKey

KDQBYKAXIQZCPW-BYCLXTJYSA-N

Compound name

(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)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]+	518.21728	225.2
[M+Na]+	540.19922	230.0
[M-H]-	516.20272	234.2
[M+NH4]+	535.24382	229.7
[M+K]+	556.17316	225.1
[M+H-H2O]+	500.20726	214.2
[M+HCOO]-	562.20820	240.5
[M+CH3COO]-	576.22385	242.9
[M+Na-2H]-	538.18467	218.1
[M]+	517.20945	229.3
[M]-	517.21055	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.21728

225.2

[M+Na]+

540.19922

230.0

[M-H]-

516.20272

234.2

[M+NH4]+

535.24382

229.7

[M+K]+

556.17316

225.1

[M+H-H2O]+

500.20726

214.2

[M+HCOO]-

562.20820

240.5

[M+CH3COO]-

576.22385

242.9

[M+Na-2H]-

538.18467

218.1

[M]+

517.20945

229.3

[M]-

517.21055

229.3

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

488123-24-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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