CID 132582914

Bartoloside i

Structural Information

Molecular Formula
C36H61Cl3O6
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)Cl
InChI
InChI=1S/C36H61Cl3O6/c1-3-5-7-9-16-22-36(38,39)23-17-11-12-18-27-24-30(40)29(21-15-10-14-20-28(37)19-13-8-6-4-2)32(25-27)45-35-34(43)33(42)31(41)26-44-35/h24-25,28,31,33-35,40-43H,3-23,26H2,1-2H3/t28?,31-,33+,34-,35+/m1/s1
InChIKey
LWFZKXMCJDHBNJ-SLKDEOFASA-N
Compound name
(2S,3R,4S,5R)-2-[2-(6-chlorododecyl)-5-(6,6-dichlorotridecyl)-3-hydroxyphenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.3534 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.36068 266.3
[M+Na]+ 717.34262 264.8
[M-H]- 693.34612 263.8
[M+NH4]+ 712.38722 264.3
[M+K]+ 733.31656 257.1
[M+H-H2O]+ 677.35066 259.7
[M+HCOO]- 739.35160 257.0
[M+CH3COO]- 753.36725 268.2
[M+Na-2H]- 715.32807 255.2
[M]+ 694.35285 276.0
[M]- 694.35395 276.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.