PubChemLite - Chembl418258 (C25H24FN3O6)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35)O)F

InChI

InChI=1S/C25H24FN3O6/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)18(35-24)11-27-23(32)19-14-7-3-5-9-16(14)34-17-10-6-4-8-15(17)19/h3-10,12,18-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t18-,20+,21-,24-/m1/s1

InChIKey

DODGZAGEHKLLKW-LOCCHRAXSA-N

Compound name

N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-9H-xanthene-9-carboxamide

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]+	482.17220	215.4
[M+Na]+	504.15414	222.8
[M-H]-	480.15764	222.3
[M+NH4]+	499.19874	219.4
[M+K]+	520.12808	218.5
[M+H-H2O]+	464.16218	204.3
[M+HCOO]-	526.16312	225.5
[M+CH3COO]-	540.17877	222.1
[M+Na-2H]-	502.13959	213.6
[M]+	481.16437	215.6
[M]-	481.16547	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.17220

215.4

[M+Na]+

504.15414

222.8

[M-H]-

480.15764

222.3

[M+NH4]+

499.19874

219.4

[M+K]+

520.12808

218.5

[M+H-H2O]+

464.16218

204.3

[M+HCOO]-

526.16312

225.5

[M+CH3COO]-

540.17877

222.1

[M+Na-2H]-

502.13959

213.6

[M]+

481.16437

215.6

[M]-

481.16547

215.6

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

Chembl418258

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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