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]+ 1079.490576 317.1
[M+Na]+ 1101.472518 317.3
[M-H]- 1077.476024 313.4
[M+NH4]+ 1096.517123 317.8
[M+K]+ 1117.446458 323.3
[M+H-H2O]+ 1061.480560 320.8
[M+HCOO]- 1123.481501 317.8
[M+CH3COO]- 1137.497151 319.7
[M+Na-2H]- 1099.457966 339.5
[M]+ 1078.48275142 317.3
[M]- 1078.48384858 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.