PubChemLite - Bartoloside k (C35H60Cl2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCC(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/C35H60Cl2O6/c1-3-5-7-12-18-27(36)20-14-9-11-17-26-23-30(38)29(22-16-10-15-21-28(37)19-13-8-6-4-2)32(24-26)43-35-34(41)33(40)31(39)25-42-35/h23-24,27-28,31,33-35,38-41H,3-22,25H2,1-2H3/t27?,28?,31-,33+,34-,35+/m1/s1

InChIKey

LJLORIMRLLORHA-LNSHLUEESA-N

Compound name

(2S,3R,4S,5R)-2-[2,5-bis(6-chlorododecyl)-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]+	647.38398	261.5
[M+Na]+	669.36592	259.6
[M-H]-	645.36942	259.6
[M+NH4]+	664.41052	260.5
[M+K]+	685.33986	252.3
[M+H-H2O]+	629.37396	253.8
[M+HCOO]-	691.37490	257.7
[M+CH3COO]-	705.39055	263.1
[M+Na-2H]-	667.35137	248.7
[M]+	646.37615	270.5
[M]-	646.37725	270.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.38398

261.5

[M+Na]+

669.36592

259.6

[M-H]-

645.36942

259.6

[M+NH4]+

664.41052

260.5

[M+K]+

685.33986

252.3

[M+H-H2O]+

629.37396

253.8

[M+HCOO]-

691.37490

257.7

[M+CH3COO]-

705.39055

263.1

[M+Na-2H]-

667.35137

248.7

[M]+

646.37615

270.5

[M]-

646.37725

270.5

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

Bartoloside k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe