PubChemLite - Laninamivir octanoate (C21H36N4O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)OC)O

InChI

InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1

InChIKey

UKTIJASCFRNWCB-RMIBSVFLSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-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]+	473.26061	215.6
[M+Na]+	495.24255	213.4
[M-H]-	471.24605	215.5
[M+NH4]+	490.28715	216.3
[M+K]+	511.21649	215.7
[M+H-H2O]+	455.25059	206.1
[M+HCOO]-	517.25153	213.6
[M+CH3COO]-	531.26718	248.1
[M+Na-2H]-	493.22800	207.3
[M]+	472.25278	216.4
[M]-	472.25388	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.26061

215.6

[M+Na]+

495.24255

213.4

[M-H]-

471.24605

215.5

[M+NH4]+

490.28715

216.3

[M+K]+

511.21649

215.7

[M+H-H2O]+

455.25059

206.1

[M+HCOO]-

517.25153

213.6

[M+CH3COO]-

531.26718

248.1

[M+Na-2H]-

493.22800

207.3

[M]+

472.25278

216.4

[M]-

472.25388

216.4

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

Laninamivir octanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe