PubChemLite - 371140-49-7 (C29H30N2O6)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)C2/C(=C(/C3=CC(=C(C=C3)OC(C)C)C)\O)/C(=O)C(=O)N2CC4=CN=CC=C4)O

InChI

InChI=1S/C29H30N2O6/c1-5-36-24-14-20(8-10-22(24)32)26-25(27(33)21-9-11-23(18(4)13-21)37-17(2)3)28(34)29(35)31(26)16-19-7-6-12-30-15-19/h6-15,17,26,32-33H,5,16H2,1-4H3/b27-25+

InChIKey

LAFKZSAJKCBMAE-IMVLJIQESA-N

Compound name

(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)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]+	503.21768	222.0
[M+Na]+	525.19962	227.2
[M-H]-	501.20312	230.1
[M+NH4]+	520.24422	225.8
[M+K]+	541.17356	221.9
[M+H-H2O]+	485.20766	210.9
[M+HCOO]-	547.20860	235.3
[M+CH3COO]-	561.22425	241.4
[M+Na-2H]-	523.18507	214.2
[M]+	502.20985	224.3
[M]-	502.21095	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.21768

222.0

[M+Na]+

525.19962

227.2

[M-H]-

501.20312

230.1

[M+NH4]+

520.24422

225.8

[M+K]+

541.17356

221.9

[M+H-H2O]+

485.20766

210.9

[M+HCOO]-

547.20860

235.3

[M+CH3COO]-

561.22425

241.4

[M+Na-2H]-

523.18507

214.2

[M]+

502.20985

224.3

[M]-

502.21095

224.3

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

371140-49-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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