PubChemLite - Laninamivir (C13H22N4O7)

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)OC)C(=O)O)N=C(N)N

InChI

InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1

InChIKey

QNRRHYPPQFELSF-CNYIRLTGSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-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]+	347.15611	180.1
[M+Na]+	369.13805	181.0
[M-H]-	345.14155	180.0
[M+NH4]+	364.18265	188.1
[M+K]+	385.11199	183.0
[M+H-H2O]+	329.14609	171.8
[M+HCOO]-	391.14703	196.1
[M+CH3COO]-	405.16268	220.9
[M+Na-2H]-	367.12350	175.7
[M]+	346.14828	176.1
[M]-	346.14938	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.15611

180.1

[M+Na]+

369.13805

181.0

[M-H]-

345.14155

180.0

[M+NH4]+

364.18265

188.1

[M+K]+

385.11199

183.0

[M+H-H2O]+

329.14609

171.8

[M+HCOO]-

391.14703

196.1

[M+CH3COO]-

405.16268

220.9

[M+Na-2H]-

367.12350

175.7

[M]+

346.14828

176.1

[M]-

346.14938

176.1

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

Laninamivir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe