CID 85229677

(-)-trigoneoside xb

Structural Information

Molecular Formula
C45H76O19
SMILES
CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI
InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3
InChIKey
WROHFEWGWYQNPP-UHFFFAOYSA-N
Compound name
2-[2-[[6,15-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

920.4981 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.50538 297.1
[M+Na]+ 943.48732 297.5
[M-H]- 919.49082 292.9
[M+NH4]+ 938.53192 297.4
[M+K]+ 959.46126 302.5
[M+H-H2O]+ 903.49536 294.1
[M+HCOO]- 965.49630 298.0
[M+CH3COO]- 979.51195 300.5
[M+Na-2H]- 941.47277 317.5
[M]+ 920.49755 297.4
[M]- 920.49865 297.4
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.