PubChemLite - 618074-65-0 (C29H29FN2O5)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)OC)F)\O)/C(=O)C(=O)N2CC4=CN=CC=C4

InChI

InChI=1S/C29H29FN2O5/c1-3-4-5-15-37-22-11-8-20(9-12-22)26-25(27(33)21-10-13-24(36-2)23(30)16-21)28(34)29(35)32(26)18-19-7-6-14-31-17-19/h6-14,16-17,26,33H,3-5,15,18H2,1-2H3/b27-25+

InChIKey

VEYJMFRCBNGYCX-IMVLJIQESA-N

Compound name

(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-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]+	505.21333	223.8
[M+Na]+	527.19527	229.3
[M-H]-	503.19877	231.2
[M+NH4]+	522.23987	228.1
[M+K]+	543.16921	222.5
[M+H-H2O]+	487.20331	210.9
[M+HCOO]-	549.20425	238.3
[M+CH3COO]-	563.21990	241.3
[M+Na-2H]-	525.18072	217.0
[M]+	504.20550	225.5
[M]-	504.20660	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.21333

223.8

[M+Na]+

527.19527

229.3

[M-H]-

503.19877

231.2

[M+NH4]+

522.23987

228.1

[M+K]+

543.16921

222.5

[M+H-H2O]+

487.20331

210.9

[M+HCOO]-

549.20425

238.3

[M+CH3COO]-

563.21990

241.3

[M+Na-2H]-

525.18072

217.0

[M]+

504.20550

225.5

[M]-

504.20660

225.5

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

618074-65-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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