PubChemLite - 618074-16-1 (C29H37FN2O4)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C(=O)N2CCN(CC)CC

InChI

InChI=1S/C29H37FN2O4/c1-5-8-9-18-36-23-14-12-21(13-15-23)26-25(27(33)22-11-10-20(4)24(30)19-22)28(34)29(35)32(26)17-16-31(6-2)7-3/h10-15,19,26,33H,5-9,16-18H2,1-4H3/b27-25+

InChIKey

RMRJGFOTYFFWTP-IMVLJIQESA-N

Compound name

(4E)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)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]+	497.28102	224.9
[M+Na]+	519.26296	229.1
[M-H]-	495.26646	231.4
[M+NH4]+	514.30756	232.2
[M+K]+	535.23690	223.4
[M+H-H2O]+	479.27100	213.8
[M+HCOO]-	541.27194	241.2
[M+CH3COO]-	555.28759	248.7
[M+Na-2H]-	517.24841	216.0
[M]+	496.27319	228.2
[M]-	496.27429	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.28102

224.9

[M+Na]+

519.26296

229.1

[M-H]-

495.26646

231.4

[M+NH4]+

514.30756

232.2

[M+K]+

535.23690

223.4

[M+H-H2O]+

479.27100

213.8

[M+HCOO]-

541.27194

241.2

[M+CH3COO]-

555.28759

248.7

[M+Na-2H]-

517.24841

216.0

[M]+

496.27319

228.2

[M]-

496.27429

228.2

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

618074-16-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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