PubChemLite - Linustatin (C16H27NO11)

Structural Information

Molecular Formula

SMILES

CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O

InChI

InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1

InChIKey

FERSMFQBWVBKQK-CXTTVELOSA-N

Compound name

2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile

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]+	410.16570	184.2
[M+Na]+	432.14764	187.7
[M+NH4]+	427.19224	181.6
[M+K]+	448.12158	187.3
[M-H]-	408.15114	175.1
[M+Na-2H]-	430.13309	177.1
[M]+	409.15787	180.5
[M]-	409.15897	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.16570

184.2

[M+Na]+

432.14764

187.7

[M+NH4]+

427.19224

181.6

[M+K]+

448.12158

187.3

[M-H]-

408.15114

175.1

[M+Na-2H]-

430.13309

177.1

[M]+

409.15787

180.5

[M]-

409.15897

180.5

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

Linustatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe