PubChemLite - 618073-07-7 (C26H28BrFN2O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC(=C(C(=C4)Br)O)OC)/O)F

InChI

InChI=1S/C26H28BrFN2O7/c1-35-19-5-4-15(13-18(19)28)23(31)21-22(16-12-17(27)24(32)20(14-16)36-2)30(26(34)25(21)33)7-3-6-29-8-10-37-11-9-29/h4-5,12-14,22,31-32H,3,6-11H2,1-2H3/b23-21+

InChIKey

SRCJJZMYPBUBEV-XTQSDGFTSA-N

Compound name

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-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]+	579.11368	230.2
[M+Na]+	601.09562	236.8
[M-H]-	577.09912	238.9
[M+NH4]+	596.14022	234.1
[M+K]+	617.06956	226.2
[M+H-H2O]+	561.10366	225.5
[M+HCOO]-	623.10460	237.5
[M+CH3COO]-	637.12025	245.6
[M+Na-2H]-	599.08107	222.6
[M]+	578.10585	247.8
[M]-	578.10695	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.11368

230.2

[M+Na]+

601.09562

236.8

[M-H]-

577.09912

238.9

[M+NH4]+

596.14022

234.1

[M+K]+

617.06956

226.2

[M+H-H2O]+

561.10366

225.5

[M+HCOO]-

623.10460

237.5

[M+CH3COO]-

637.12025

245.6

[M+Na-2H]-

599.08107

222.6

[M]+

578.10585

247.8

[M]-

578.10695

247.8

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

618073-07-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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