PubChemLite - Chembl3349836 (C20H23FN3O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)F

InChI

InChI=1S/C20H23FN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15/h4-10,13,16-17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13?,16-,17+,33?/m0/s1

InChIKey

ZMWNPICDYZAPGB-RNOBUQKWSA-N

Compound name

methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

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]+	484.12795	205.9
[M+Na]+	506.10989	210.8
[M-H]-	482.11339	210.7
[M+NH4]+	501.15449	209.7
[M+K]+	522.08383	210.5
[M+H-H2O]+	466.11793	192.8
[M+HCOO]-	528.11887	226.9
[M+CH3COO]-	542.13452	236.2
[M+Na-2H]-	504.09534	203.0
[M]+	483.12012	210.7
[M]-	483.12122	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.12795

205.9

[M+Na]+

506.10989

210.8

[M-H]-

482.11339

210.7

[M+NH4]+

501.15449

209.7

[M+K]+

522.08383

210.5

[M+H-H2O]+

466.11793

192.8

[M+HCOO]-

528.11887

226.9

[M+CH3COO]-

542.13452

236.2

[M+Na-2H]-

504.09534

203.0

[M]+

483.12012

210.7

[M]-

483.12122

210.7

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

Chembl3349836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe