PubChemLite - 371236-02-1 (C33H30N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC(=CC=C4)OC5=CC=CC=C5)/O)OC(C)C

InChI

InChI=1S/C33H30N2O5/c1-21(2)39-28-15-14-25(17-22(28)3)31(36)29-30(35(33(38)32(29)37)20-23-9-8-16-34-19-23)24-10-7-13-27(18-24)40-26-11-5-4-6-12-26/h4-19,21,30,36H,20H2,1-3H3/b31-29+

InChIKey

LLONTTCDKRZVKP-OWWNRXNESA-N

Compound name

(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-phenoxyphenyl)-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]+	535.22273	231.7
[M+Na]+	557.20467	235.8
[M-H]-	533.20817	243.3
[M+NH4]+	552.24927	233.8
[M+K]+	573.17861	229.4
[M+H-H2O]+	517.21271	218.4
[M+HCOO]-	579.21365	245.7
[M+CH3COO]-	593.22930	247.5
[M+Na-2H]-	555.19012	224.6
[M]+	534.21490	232.1
[M]-	534.21600	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.22273

231.7

[M+Na]+

557.20467

235.8

[M-H]-

533.20817

243.3

[M+NH4]+

552.24927

233.8

[M+K]+

573.17861

229.4

[M+H-H2O]+

517.21271

218.4

[M+HCOO]-

579.21365

245.7

[M+CH3COO]-

593.22930

247.5

[M+Na-2H]-

555.19012

224.6

[M]+

534.21490

232.1

[M]-

534.21600

232.1

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

371236-02-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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