PubChemLite - Zanamivir (C12H20N4O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N

InChI

InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1

InChIKey

ARAIBEBZBOPLMB-UFGQHTETSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

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]+	333.14048	175.9
[M+Na]+	355.12242	176.9
[M-H]-	331.12592	174.7
[M+NH4]+	350.16702	183.8
[M+K]+	371.09636	178.4
[M+H-H2O]+	315.13046	168.0
[M+HCOO]-	377.13140	190.7
[M+CH3COO]-	391.14705	216.2
[M+Na-2H]-	353.10787	171.5
[M]+	332.13265	169.8
[M]-	332.13375	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.14048

175.9

[M+Na]+

355.12242

176.9

[M-H]-

331.12592

174.7

[M+NH4]+

350.16702

183.8

[M+K]+

371.09636

178.4

[M+H-H2O]+

315.13046

168.0

[M+HCOO]-

377.13140

190.7

[M+CH3COO]-

391.14705

216.2

[M+Na-2H]-

353.10787

171.5

[M]+

332.13265

169.8

[M]-

332.13375

169.8

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

Zanamivir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe