PubChemLite - Bartoloside g (C36H63ClO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CCCCCC(CCCCCC)Cl)O

InChI

InChI=1S/C36H63ClO6/c1-3-5-7-9-10-11-12-13-14-15-17-21-28-25-31(38)30(24-20-16-19-23-29(37)22-18-8-6-4-2)33(26-28)43-36-35(41)34(40)32(39)27-42-36/h25-26,29,32,34-36,38-41H,3-24,27H2,1-2H3/t29?,32-,34+,35-,36+/m1/s1

InChIKey

LZMVCENJBDTSPS-VFHZWBAFSA-N

Compound name

(2S,3R,4S,5R)-2-[2-(6-chlorododecyl)-3-hydroxy-5-tridecylphenoxy]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]+	627.43862	263.7
[M+Na]+	649.42056	261.0
[M-H]-	625.42406	261.8
[M+NH4]+	644.46516	262.7
[M+K]+	665.39450	254.0
[M+H-H2O]+	609.42860	254.4
[M+HCOO]-	671.42954	264.9
[M+CH3COO]-	685.44519	262.0
[M+Na-2H]-	647.40601	251.6
[M]+	626.43079	272.1
[M]-	626.43189	272.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.43862

263.7

[M+Na]+

649.42056

261.0

[M-H]-

625.42406

261.8

[M+NH4]+

644.46516

262.7

[M+K]+

665.39450

254.0

[M+H-H2O]+

609.42860

254.4

[M+HCOO]-

671.42954

264.9

[M+CH3COO]-

685.44519

262.0

[M+Na-2H]-

647.40601

251.6

[M]+

626.43079

272.1

[M]-

626.43189

272.1

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

Bartoloside g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe