CID 145720605

Bartoloside d

Structural Information

Molecular Formula
C44H75Cl3O10
SMILES
CCCCCCCCCC(CCCCCC1=C(C(=C(C(=C1Cl)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CCCCCC(CCCCCC)Cl)O)[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)Cl
InChI
InChI=1S/C44H75Cl3O10/c1-4-6-8-10-11-12-16-22-30(46)23-17-13-19-25-31-34(43-40(53)38(51)33(48)27-55-43)37(50)32(26-20-14-18-24-29(45)21-15-9-7-5-2)42(35(31)47)57-44-41(54)39(52)36(49)28(3)56-44/h28-30,33,36,38-41,43-44,48-54H,4-27H2,1-3H3/t28-,29?,30?,33+,36-,38-,39+,40+,41+,43-,44-/m0/s1
InChIKey
BRMPFHRPTFWBOB-LLONOIEDSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[2-chloro-6-(6-chlorododecyl)-3-(6-chloropentadecyl)-5-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

868.44257 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.44985 298.6
[M+Na]+ 891.43179 293.8
[M-H]- 867.43529 296.1
[M+NH4]+ 886.47639 287.3
[M+K]+ 907.40573 290.5
[M+H-H2O]+ 851.43983 292.2
[M+HCOO]- 913.44077 280.8
[M+CH3COO]- 927.45642 298.6
[M+Na-2H]- 889.41724 280.0
[M]+ 868.44202 308.6
[M]- 868.44312 308.6
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.