CID 131752988

Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside]

Structural Information

Molecular Formula
C48H78O19
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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49-57,59H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1
InChIKey
NJXHMMCRCDCKNH-UZTDFSENSA-N
Compound name
(1R,2R,3S,5R,6R,9S,10R,14R,17S)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-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

958.51373 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.52101 294.1
[M+Na]+ 981.50295 290.2
[M+NH4]+ 976.54755 292.1
[M+K]+ 997.47689 299.6
[M-H]- 957.50645 286.5
[M+Na-2H]- 979.48840 310.1
[M]+ 958.51318 290.9
[M]- 958.51428 290.9
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.