PubChemLite - Anhydro nucleoside (C17H15FN2O5)

Structural Information

Molecular Formula

SMILES

CC1=CN2[C@H]3[C@H]([C@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC2=NC1=O)F

InChI

InChI=1S/C17H15FN2O5/c1-9-7-20-15-12(18)13(25-17(20)19-14(9)21)11(24-15)8-23-16(22)10-5-3-2-4-6-10/h2-7,11-13,15H,8H2,1H3/t11-,12+,13+,15-/m1/s1

InChIKey

UMDFLFHAXYPYQN-UKTARXLSSA-N

Compound name

[(1R,9S,10R,12S)-12-fluoro-4-methyl-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methyl benzoate

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]+	347.10378	176.6
[M+Na]+	369.08572	186.3
[M-H]-	345.08922	181.5
[M+NH4]+	364.13032	188.9
[M+K]+	385.05966	184.5
[M+H-H2O]+	329.09376	167.4
[M+HCOO]-	391.09470	190.2
[M+CH3COO]-	405.11035	187.3
[M+Na-2H]-	367.07117	179.9
[M]+	346.09595	180.8
[M]-	346.09705	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.10378

176.6

[M+Na]+

369.08572

186.3

[M-H]-

345.08922

181.5

[M+NH4]+

364.13032

188.9

[M+K]+

385.05966

184.5

[M+H-H2O]+

329.09376

167.4

[M+HCOO]-

391.09470

190.2

[M+CH3COO]-

405.11035

187.3

[M+Na-2H]-

367.07117

179.9

[M]+

346.09595

180.8

[M]-

346.09705

180.8

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

Anhydro nucleoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe