CID 145720603

Bartoloside b

Structural Information

Molecular Formula
C44H76Cl2O10
SMILES
CCCCCCCCCC(CCCCCC1=CC(=C(C(=C1[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)CCCCCC(CCCCCC)Cl)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)Cl
InChI
InChI=1S/C44H76Cl2O10/c1-4-6-8-10-11-12-17-23-32(46)24-18-13-15-21-30-27-35(56-44-42(53)40(51)37(48)29(3)55-44)33(26-20-14-19-25-31(45)22-16-9-7-5-2)38(49)36(30)43-41(52)39(50)34(47)28-54-43/h27,29,31-32,34,37,39-44,47-53H,4-26,28H2,1-3H3/t29-,31?,32?,34+,37-,39-,40+,41+,42+,43-,44-/m0/s1
InChIKey
RVFXECPBKXNNPT-OAOLDTQYSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[2-(6-chlorododecyl)-5-(6-chloropentadecyl)-3-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.48157 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.48885 301.0
[M+Na]+ 857.47079 295.1
[M-H]- 833.47429 298.7
[M+NH4]+ 852.51539 273.7
[M+K]+ 873.44473 291.6
[M+H-H2O]+ 817.47883 292.9
[M+HCOO]- 879.47977 293.5
[M+CH3COO]- 893.49542 295.8
[M+Na-2H]- 855.45624 282.6
[M]+ 834.48102 310.0
[M]- 834.48212 310.0
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.