CID 74821812

Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside

Structural Information

Molecular Formula
C45H76O18
SMILES
CC1C(C(C(C(O1)OC2CC(CC3=CCC4C(C23C)CCC5(C4CC(C5C(C)C(CCC(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
InChI
InChI=1S/C45H76O18/c1-18(2)7-10-26(49)19(3)31-27(59-42-37(55)34(52)32(50)28(16-46)60-42)15-25-23-9-8-21-13-22(48)14-30(45(21,6)24(23)11-12-44(25,31)5)62-41-39(57)36(54)40(20(4)58-41)63-43-38(56)35(53)33(51)29(17-47)61-43/h8,18-20,22-43,46-57H,7,9-17H2,1-6H3
InChIKey
RPMXUCNWRIVIFQ-UHFFFAOYSA-N
Compound name
2-[[1-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

904.5032 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.51048 293.1
[M+Na]+ 927.49242 293.9
[M-H]- 903.49592 289.7
[M+NH4]+ 922.53702 293.7
[M+K]+ 943.46636 293.9
[M+H-H2O]+ 887.50046 286.4
[M+HCOO]- 949.50140 294.3
[M+CH3COO]- 963.51705 297.0
[M+Na-2H]- 925.47787 318.1
[M]+ 904.50265 298.4
[M]- 904.50375 298.4
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.