CID 131751781

B-chacotriosyllilagen

Structural Information

Molecular Formula
C45H72O17
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C45H72O17/c1-18-9-12-45(55-17-18)19(2)30-28(62-45)14-25-23-8-7-22-13-27(26(47)15-44(22,6)24(23)10-11-43(25,30)5)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h7,18-21,23-42,46-54H,8-17H2,1-6H3
InChIKey
KDRHBRBDBYKMFS-UHFFFAOYSA-N
Compound name
2-[4-hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

884.4769 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.48418 295.0
[M+Na]+ 907.46612 295.5
[M-H]- 883.46962 290.1
[M+NH4]+ 902.51072 295.5
[M+K]+ 923.44006 301.1
[M+H-H2O]+ 867.47416 293.6
[M+HCOO]- 929.47510 296.1
[M+CH3COO]- 943.49075 298.6
[M+Na-2H]- 905.45157 315.0
[M]+ 884.47635 297.5
[M]- 884.47745 297.5
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.