PubChemLite - Chembl297081 (C27H28FN3O6)

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=C(C=CC=C35)C)C)O)F

InChI

InChI=1S/C27H28FN3O6/c1-4-15-12-31(27(35)30-24(15)33)26-20(28)21(32)18(36-26)11-29-25(34)19-16-9-5-7-13(2)22(16)37-23-14(3)8-6-10-17(19)23/h5-10,12,18-21,26,32H,4,11H2,1-3H3,(H,29,34)(H,30,33,35)/t18-,20+,21-,26-/m1/s1

InChIKey

LZKPGBMXNVQLGZ-PJGVWAEBSA-N

Compound name

N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4,5-dimethyl-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]+	510.20351	227.3
[M+Na]+	532.18545	235.4
[M-H]-	508.18895	234.5
[M+NH4]+	527.23005	230.6
[M+K]+	548.15939	231.0
[M+H-H2O]+	492.19349	216.2
[M+HCOO]-	554.19443	236.5
[M+CH3COO]-	568.21008	233.6
[M+Na-2H]-	530.17090	222.9
[M]+	509.19568	229.0
[M]-	509.19678	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.20351

227.3

[M+Na]+

532.18545

235.4

[M-H]-

508.18895

234.5

[M+NH4]+

527.23005

230.6

[M+K]+

548.15939

231.0

[M+H-H2O]+

492.19349

216.2

[M+HCOO]-

554.19443

236.5

[M+CH3COO]-

568.21008

233.6

[M+Na-2H]-

530.17090

222.9

[M]+

509.19568

229.0

[M]-

509.19678

229.0

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

Chembl297081

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe