PubChemLite - Schembl9372468 (C11H16FIN2O5)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H](N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)F)OC)I

InChI

InChI=1S/C11H16FIN2O5/c1-11(13)8(17)14-10(18)15(9(11)19-2)7-3-5(12)6(4-16)20-7/h5-7,9,16H,3-4H2,1-2H3,(H,14,17,18)/t5-,6+,7+,9+,11-/m0/s1

InChIKey

ZTVDGQHBVYOWTI-IREMQWHZSA-N

Compound name

(5R,6R)-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-5-methyl-1,3-diazinane-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]+	403.01608	168.2
[M+Na]+	424.99802	169.3
[M-H]-	401.00152	162.4
[M+NH4]+	420.04262	177.8
[M+K]+	440.97196	173.3
[M+H-H2O]+	385.00606	158.2
[M+HCOO]-	447.00700	176.0
[M+CH3COO]-	461.02265	204.5
[M+Na-2H]-	422.98347	155.7
[M]+	402.00825	163.1
[M]-	402.00935	163.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.01608

168.2

[M+Na]+

424.99802

169.3

[M-H]-

401.00152

162.4

[M+NH4]+

420.04262

177.8

[M+K]+

440.97196

173.3

[M+H-H2O]+

385.00606

158.2

[M+HCOO]-

447.00700

176.0

[M+CH3COO]-

461.02265

204.5

[M+Na-2H]-

422.98347

155.7

[M]+

402.00825

163.1

[M]-

402.00935

163.1

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

Schembl9372468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe