PubChemLite - Bartoloside a (C36H62Cl2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(CCCCCC1=CC(=C(C(=C1)O[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CCCCCC(CCCCCC)Cl)O)Cl

InChI

InChI=1S/C36H62Cl2O6/c1-3-5-7-9-14-20-29(38)21-15-10-12-18-27-24-31(39)30(23-17-11-16-22-28(37)19-13-8-6-4-2)33(25-27)44-36-35(42)34(41)32(40)26-43-36/h24-25,28-29,32,34-36,39-42H,3-23,26H2,1-2H3/t28?,29?,32-,34+,35-,36-/m1/s1

InChIKey

XYNWKOXRMZVNTQ-UJGBXLCDSA-N

Compound name

(2R,3R,4S,5R)-2-[2-(6-chlorododecyl)-5-(6-chlorotridecyl)-3-hydroxyphenoxy]oxane-3,4,5-triol

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]+	661.39961	265.5
[M+Na]+	683.38155	263.2
[M-H]-	659.38505	263.4
[M+NH4]+	678.42615	264.0
[M+K]+	699.35549	255.8
[M+H-H2O]+	643.38959	257.7
[M+HCOO]-	705.39053	261.4
[M+CH3COO]-	719.40618	265.8
[M+Na-2H]-	681.36700	252.2
[M]+	660.39178	274.8
[M]-	660.39288	274.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.39961

265.5

[M+Na]+

683.38155

263.2

[M-H]-

659.38505

263.4

[M+NH4]+

678.42615

264.0

[M+K]+

699.35549

255.8

[M+H-H2O]+

643.38959

257.7

[M+HCOO]-

705.39053

261.4

[M+CH3COO]-

719.40618

265.8

[M+Na-2H]-

681.36700

252.2

[M]+

660.39178

274.8

[M]-

660.39288

274.8

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

Bartoloside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe