PubChemLite - 1-[(3ar,8as)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-amino-5-fluoro-pyrimidin-2-one (C16H17FN3O6P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2COP(=O)(OC[C@H]2OC1N3C=C(C(=NC3=O)N)F)OC4=CC=CC=C4

InChI

InChI=1S/C16H17FN3O6P/c17-12-7-20(16(21)19-15(12)18)14-6-10-8-23-27(22,24-9-13(10)25-14)26-11-4-2-1-3-5-11/h1-5,7,10,13-14H,6,8-9H2,(H2,18,19,21)/t10-,13-,14?,27?/m1/s1

InChIKey

SSIVQFUOCMYPLF-YDKSEWSRSA-N

Compound name

1-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-amino-5-fluoropyrimidin-2-one

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]+	398.09118	187.8
[M+Na]+	420.07312	194.5
[M-H]-	396.07662	196.1
[M+NH4]+	415.11772	195.6
[M+K]+	436.04706	198.5
[M+H-H2O]+	380.08116	175.0
[M+HCOO]-	442.08210	206.7
[M+CH3COO]-	456.09775	196.9
[M+Na-2H]-	418.05857	187.1
[M]+	397.08335	185.6
[M]-	397.08445	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.09118

187.8

[M+Na]+

420.07312

194.5

[M-H]-

396.07662

196.1

[M+NH4]+

415.11772

195.6

[M+K]+

436.04706

198.5

[M+H-H2O]+

380.08116

175.0

[M+HCOO]-

442.08210

206.7

[M+CH3COO]-

456.09775

196.9

[M+Na-2H]-

418.05857

187.1

[M]+

397.08335

185.6

[M]-

397.08445

185.6

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

1-[(3ar,8as)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]-4-amino-5-fluoro-pyrimidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe