CID 131752989

Mabiogenin 3-[rhamnosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C42H68O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@H]6[C@@H]7C(=O)O[C@@H]([C@@]7(O[C@@H]([C@]6([C@@]5(CCC4C3(C)C)C)C)O)C)CC=C(C)C)C)O)O)O)O)O)O
InChI
InChI=1S/C42H68O14/c1-19(2)10-13-26-42(9)27(34(49)54-26)21-11-12-24-39(6)16-15-25(38(4,5)23(39)14-17-40(24,7)41(21,8)37(50)56-42)55-36-33(48)31(46)29(44)22(53-36)18-51-35-32(47)30(45)28(43)20(3)52-35/h10,20-33,35-37,43-48,50H,11-18H2,1-9H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,37-,39-,40+,41-,42-/m0/s1
InChIKey
DJTBMSMWOCJLIX-CFRPBXSBSA-N
Compound name
(1R,2R,3S,5R,6R,9S,10R,14R,17S)-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,7-dioxapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.4609 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.46818 273.6
[M+Na]+ 819.45012 274.6
[M-H]- 795.45362 269.4
[M+NH4]+ 814.49472 273.9
[M+K]+ 835.42406 270.9
[M+H-H2O]+ 779.45816 269.6
[M+HCOO]- 841.45910 275.1
[M+CH3COO]- 855.47475 278.3
[M+Na-2H]- 817.43557 296.6
[M]+ 796.46035 276.8
[M]- 796.46145 276.8
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.