PubChemLite - Bartoloside j (C34H59ClO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC1=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/C34H59ClO6/c1-3-5-7-9-10-11-12-13-15-19-26-23-29(36)28(22-18-14-17-21-27(35)20-16-8-6-4-2)31(24-26)41-34-33(39)32(38)30(37)25-40-34/h23-24,27,30,32-34,36-39H,3-22,25H2,1-2H3/t27?,30-,32+,33-,34+/m1/s1

InChIKey

OTVIJJKBILNRLT-WPQQXQCVSA-N

Compound name

(2S,3R,4S,5R)-2-[2-(6-chlorododecyl)-3-hydroxy-5-undecylphenoxy]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]+	599.40728	255.5
[M+Na]+	621.38922	253.7
[M-H]-	597.39272	254.0
[M+NH4]+	616.43382	255.7
[M+K]+	637.36316	247.0
[M+H-H2O]+	581.39726	246.6
[M+HCOO]-	643.39820	257.4
[M+CH3COO]-	657.41385	256.5
[M+Na-2H]-	619.37467	244.4
[M]+	598.39945	263.3
[M]-	598.40055	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.40728

255.5

[M+Na]+

621.38922

253.7

[M-H]-

597.39272

254.0

[M+NH4]+

616.43382

255.7

[M+K]+

637.36316

247.0

[M+H-H2O]+

581.39726

246.6

[M+HCOO]-

643.39820

257.4

[M+CH3COO]-

657.41385

256.5

[M+Na-2H]-

619.37467

244.4

[M]+

598.39945

263.3

[M]-

598.40055

263.3

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

Bartoloside j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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