CID 85229901

(3b,5a,6b,25r)-3,6-dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside]

Structural Information

Molecular Formula
C50H78O25
SMILES
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CC(=O)C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1
InChI
InChI=1S/C50H78O25/c1-17-5-6-50(67-15-17)18(2)32-27(75-50)8-21-19-7-23(54)22-9-26(24(55)11-48(22,3)20(19)10-31(57)49(21,32)4)68-45-40(65)37(62)41(30(14-53)71-45)72-47-43(74-46-39(64)36(61)34(59)28(12-51)69-46)42(35(60)29(13-52)70-47)73-44-38(63)33(58)25(56)16-66-44/h17-23,25-30,32-47,51-54,56,58-65H,5-16H2,1-4H3
InChIKey
WNOJNAYYPHOSGO-UHFFFAOYSA-N
Compound name
16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,15-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1078.4833 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.4906 317.1
[M+Na]+ 1101.4725 317.3
[M-H]- 1077.4760 313.4
[M+NH4]+ 1096.5171 317.8
[M+K]+ 1117.4465 323.3
[M+H-H2O]+ 1061.4806 320.8
[M+HCOO]- 1123.4815 317.8
[M+CH3COO]- 1137.4972 319.7
[M+Na-2H]- 1099.4580 339.5
[M]+ 1078.4828 317.3
[M]- 1078.4838 317.3
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.