PubChemLite - Chembl42389 (C26H26FN3O7)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3C4=C(C(=CC=C4)OC)OC5=CC=CC=C35)O)F

InChI

InChI=1S/C26H26FN3O7/c1-3-13-12-30(26(34)29-23(13)32)25-20(27)21(31)18(37-25)11-28-24(33)19-14-7-4-5-9-16(14)36-22-15(19)8-6-10-17(22)35-2/h4-10,12,18-21,25,31H,3,11H2,1-2H3,(H,28,33)(H,29,32,34)/t18-,19?,20+,21-,25-/m1/s1

InChIKey

AYDFTQWWBHUDKF-YZLYHCBJSA-N

Compound name

N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-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]+	512.18276	223.0
[M+Na]+	534.16470	230.4
[M-H]-	510.16820	230.1
[M+NH4]+	529.20930	225.9
[M+K]+	550.13864	226.9
[M+H-H2O]+	494.17274	211.8
[M+HCOO]-	556.17368	232.8
[M+CH3COO]-	570.18933	229.4
[M+Na-2H]-	532.15015	220.3
[M]+	511.17493	225.4
[M]-	511.17603	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.18276

223.0

[M+Na]+

534.16470

230.4

[M-H]-

510.16820

230.1

[M+NH4]+

529.20930

225.9

[M+K]+

550.13864

226.9

[M+H-H2O]+

494.17274

211.8

[M+HCOO]-

556.17368

232.8

[M+CH3COO]-

570.18933

229.4

[M+Na-2H]-

532.15015

220.3

[M]+

511.17493

225.4

[M]-

511.17603

225.4

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

Chembl42389

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe