PubChemLite - Neolinustatin (C17H29NO11)

Structural Information

Molecular Formula

SMILES

CC[C@](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/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1

InChIKey

WOSYVGNDRYBQCQ-BARGLTKPSA-N

Compound name

(2R)-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]oxybutanenitrile

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]+	424.18135	189.6
[M+Na]+	446.16329	193.8
[M-H]-	422.16679	187.8
[M+NH4]+	441.20789	192.3
[M+K]+	462.13723	195.1
[M+H-H2O]+	406.17133	177.7
[M+HCOO]-	468.17227	190.9
[M+CH3COO]-	482.18792	225.6
[M+Na-2H]-	444.14874	187.6
[M]+	423.17352	184.1
[M]-	423.17462	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.18135

189.6

[M+Na]+

446.16329

193.8

[M-H]-

422.16679

187.8

[M+NH4]+

441.20789

192.3

[M+K]+

462.13723

195.1

[M+H-H2O]+

406.17133

177.7

[M+HCOO]-

468.17227

190.9

[M+CH3COO]-

482.18792

225.6

[M+Na-2H]-

444.14874

187.6

[M]+

423.17352

184.1

[M]-

423.17462

184.1

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

Neolinustatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe