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	186.0
[M+Na]+	432.14764	190.6
[M-H]-	408.15114	184.4
[M+NH4]+	427.19224	189.2
[M+K]+	448.12158	192.0
[M+H-H2O]+	392.15568	174.2
[M+HCOO]-	454.15662	187.6
[M+CH3COO]-	468.17227	223.0
[M+Na-2H]-	430.13309	184.4
[M]+	409.15787	180.2
[M]-	409.15897	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.16570

186.0

[M+Na]+

432.14764

190.6

[M-H]-

408.15114

184.4

[M+NH4]+

427.19224

189.2

[M+K]+

448.12158

192.0

[M+H-H2O]+

392.15568

174.2

[M+HCOO]-

454.15662

187.6

[M+CH3COO]-

468.17227

223.0

[M+Na-2H]-

430.13309

184.4

[M]+

409.15787

180.2

[M]-

409.15897

180.2

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