PubChemLite - 442551-21-5 (C28H31FN2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=C(C=C4)F)O)OCC=C

InChI

InChI=1S/C28H31FN2O5/c1-3-15-36-23-10-7-21(18-19(23)2)26(32)24-25(20-5-8-22(29)9-6-20)31(28(34)27(24)33)12-4-11-30-13-16-35-17-14-30/h3,5-10,18,25,32H,1,4,11-17H2,2H3

InChIKey

LLLUCBFKZHOPCV-UHFFFAOYSA-N

Compound name

5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)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]+	495.22898	222.6
[M+Na]+	517.21092	226.4
[M-H]-	493.21442	229.7
[M+NH4]+	512.25552	225.9
[M+K]+	533.18486	220.4
[M+H-H2O]+	477.21896	210.4
[M+HCOO]-	539.21990	232.6
[M+CH3COO]-	553.23555	239.6
[M+Na-2H]-	515.19637	213.9
[M]+	494.22115	219.9
[M]-	494.22225	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.22898

222.6

[M+Na]+

517.21092

226.4

[M-H]-

493.21442

229.7

[M+NH4]+

512.25552

225.9

[M+K]+

533.18486

220.4

[M+H-H2O]+

477.21896

210.4

[M+HCOO]-

539.21990

232.6

[M+CH3COO]-

553.23555

239.6

[M+Na-2H]-

515.19637

213.9

[M]+

494.22115

219.9

[M]-

494.22225

219.9

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

442551-21-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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