PubChemLite - Chembl145034 (C24H21FN2O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C(=O)OC2C(CN3C=C(C(=O)NC3=O)F)O)OCC4=CC=CC=C4

InChI

InChI=1S/C24H21FN2O7/c25-17-11-27(24(31)26-22(17)29)12-18(28)19-20(32-13-15-7-3-1-4-8-15)21(23(30)34-19)33-14-16-9-5-2-6-10-16/h1-11,18-19,28H,12-14H2,(H,26,29,31)

InChIKey

ATUWPBHVHXDMNH-UHFFFAOYSA-N

Compound name

5-fluoro-1-[2-hydroxy-2-[5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]pyrimidine-2,4-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]+	469.14055	206.8
[M+Na]+	491.12249	213.8
[M-H]-	467.12599	214.6
[M+NH4]+	486.16709	210.2
[M+K]+	507.09643	209.5
[M+H-H2O]+	451.13053	194.6
[M+HCOO]-	513.13147	222.3
[M+CH3COO]-	527.14712	229.0
[M+Na-2H]-	489.10794	204.6
[M]+	468.13272	209.6
[M]-	468.13382	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.14055

206.8

[M+Na]+

491.12249

213.8

[M-H]-

467.12599

214.6

[M+NH4]+

486.16709

210.2

[M+K]+

507.09643

209.5

[M+H-H2O]+

451.13053

194.6

[M+HCOO]-

513.13147

222.3

[M+CH3COO]-

527.14712

229.0

[M+Na-2H]-

489.10794

204.6

[M]+

468.13272

209.6

[M]-

468.13382

209.6

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

Chembl145034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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