PubChemLite - Bartoloside f (C37H64Cl2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(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/C37H64Cl2O6/c1-3-5-7-9-10-15-21-30(39)22-16-11-13-19-28-25-32(40)31(24-18-12-17-23-29(38)20-14-8-6-4-2)34(26-28)45-37-36(43)35(42)33(41)27-44-37/h25-26,29-30,33,35-37,40-43H,3-24,27H2,1-2H3/t29?,30?,33-,35+,36-,37+/m1/s1

InChIKey

IWIZOMWAHIZTOM-ZQWJTRQNSA-N

Compound name

(2S,3R,4S,5R)-2-[2-(6-chlorododecyl)-5-(6-chlorotetradecyl)-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]+	675.41528	269.5
[M+Na]+	697.39722	266.8
[M-H]-	673.40072	267.2
[M+NH4]+	692.44182	267.4
[M+K]+	713.37116	259.2
[M+H-H2O]+	657.40526	261.6
[M+HCOO]-	719.40620	265.1
[M+CH3COO]-	733.42185	268.5
[M+Na-2H]-	695.38267	255.8
[M]+	674.40745	279.2
[M]-	674.40855	279.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.41528

269.5

[M+Na]+

697.39722

266.8

[M-H]-

673.40072

267.2

[M+NH4]+

692.44182

267.4

[M+K]+

713.37116

259.2

[M+H-H2O]+

657.40526

261.6

[M+HCOO]-

719.40620

265.1

[M+CH3COO]-

733.42185

268.5

[M+Na-2H]-

695.38267

255.8

[M]+

674.40745

279.2

[M]-

674.40855

279.2

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

Bartoloside f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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