CID 145720604

Bartoloside c

Structural Information

Molecular Formula
C44H77ClO10
SMILES
CCCCCCCCCCCCC1=C(C=C(C(=C1O)[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)CCCCCC(CCCCCCCCC)Cl)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O
InChI
InChI=1S/C44H77ClO10/c1-4-6-8-10-12-13-14-16-18-23-27-33-35(55-44-42(52)40(50)37(47)30(3)54-44)28-31(36(38(33)48)43-41(51)39(49)34(46)29-53-43)24-20-19-22-26-32(45)25-21-17-15-11-9-7-5-2/h28,30,32,34,37,39-44,46-52H,4-27,29H2,1-3H3/t30-,32?,34+,37-,39-,40+,41+,42+,43-,44-/m0/s1
InChIKey
HCBVATPLVALITE-MEMNPCRQSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[5-(6-chloropentadecyl)-2-dodecyl-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

800.5205 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.52778 302.0
[M+Na]+ 823.50972 295.6
[M-H]- 799.51322 299.6
[M+NH4]+ 818.55432 269.8
[M+K]+ 839.48366 292.0
[M+H-H2O]+ 783.51776 291.9
[M+HCOO]- 845.51870 294.2
[M+CH3COO]- 859.53435 292.8
[M+Na-2H]- 821.49517 284.2
[M]+ 800.51995 309.7
[M]- 800.52105 309.7
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.