PubChemLite - Chembl3143183 (C20H29FN2O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCCCCCCCCF)CO)O

InChI

InChI=1S/C20H29FN2O5/c21-11-9-7-5-3-1-2-4-6-8-10-15-13-23(20(27)22-19(15)26)18-12-16(25)17(14-24)28-18/h13,16-18,24-25H,1-7,9,11-12,14H2,(H,22,26,27)/t16-,17+,18+/m0/s1

InChIKey

LGIBDFUFZFWHIM-RCCFBDPRSA-N

Compound name

5-(11-fluoroundec-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]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]+	397.21333	186.7
[M+Na]+	419.19527	194.1
[M-H]-	395.19877	183.3
[M+NH4]+	414.23987	192.7
[M+K]+	435.16921	187.8
[M+H-H2O]+	379.20331	171.1
[M+HCOO]-	441.20425	194.2
[M+CH3COO]-	455.21990	218.3
[M+Na-2H]-	417.18072	182.5
[M]+	396.20550	181.8
[M]-	396.20660	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.21333

186.7

[M+Na]+

419.19527

194.1

[M-H]-

395.19877

183.3

[M+NH4]+

414.23987

192.7

[M+K]+

435.16921

187.8

[M+H-H2O]+

379.20331

171.1

[M+HCOO]-

441.20425

194.2

[M+CH3COO]-

455.21990

218.3

[M+Na-2H]-

417.18072

182.5

[M]+

396.20550

181.8

[M]-

396.20660

181.8

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

Chembl3143183

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe