PubChemLite - Turbostatin 2 (C40H77NO8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCC)O

InChI

InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(44)41-33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)34(43)29-27-25-23-21-19-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1

InChIKey

CBEFWCLRPKIYCH-NNTBDIJYSA-N

Compound name

N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]octadecanamide

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]+	700.57222	276.9
[M+Na]+	722.55416	278.8
[M-H]-	698.55766	268.0
[M+NH4]+	717.59876	272.7
[M+K]+	738.52810	279.8
[M+H-H2O]+	682.56220	274.2
[M+HCOO]-	744.56314	278.5
[M+CH3COO]-	758.57879	277.9
[M+Na-2H]-	720.53961	255.4
[M]+	699.56439	270.1
[M]-	699.56549	270.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.57222

276.9

[M+Na]+

722.55416

278.8

[M-H]-

698.55766

268.0

[M+NH4]+

717.59876

272.7

[M+K]+

738.52810

279.8

[M+H-H2O]+

682.56220

274.2

[M+HCOO]-

744.56314

278.5

[M+CH3COO]-

758.57879

277.9

[M+Na-2H]-

720.53961

255.4

[M]+

699.56439

270.1

[M]-

699.56549

270.1

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

Turbostatin 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe