PubChemLite - 618073-30-6 (C33H35FN2O7)

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)OCC5=CC=CC=C5)OC)/O)F

InChI

InChI=1S/C33H35FN2O7/c1-40-26-11-10-24(19-25(26)34)31(37)29-30(36(33(39)32(29)38)14-6-13-35-15-17-42-18-16-35)23-9-12-27(28(20-23)41-2)43-21-22-7-4-3-5-8-22/h3-5,7-12,19-20,30,37H,6,13-18,21H2,1-2H3/b31-29+

InChIKey

LHYVYRWRHYQHRG-OWWNRXNESA-N

Compound name

(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-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]+	591.25014	243.8
[M+Na]+	613.23208	245.9
[M-H]-	589.23558	253.7
[M+NH4]+	608.27668	242.1
[M+K]+	629.20602	241.6
[M+H-H2O]+	573.24012	229.4
[M+HCOO]-	635.24106	252.9
[M+CH3COO]-	649.25671	256.6
[M+Na-2H]-	611.21753	234.4
[M]+	590.24231	243.6
[M]-	590.24341	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.25014

243.8

[M+Na]+

613.23208

245.9

[M-H]-

589.23558

253.7

[M+NH4]+

608.27668

242.1

[M+K]+

629.20602

241.6

[M+H-H2O]+

573.24012

229.4

[M+HCOO]-

635.24106

252.9

[M+CH3COO]-

649.25671

256.6

[M+Na-2H]-

611.21753

234.4

[M]+

590.24231

243.6

[M]-

590.24341

243.6

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

618073-30-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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