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 299.4
[M+Na]+ 981.50295 299.7
[M-H]- 957.50645 295.3
[M+NH4]+ 976.54755 299.6
[M+K]+ 997.47689 297.3
[M+H-H2O]+ 941.51099 298.9
[M+HCOO]- 1003.5119 300.3
[M+CH3COO]- 1017.5276 302.8
[M+Na-2H]- 979.48840 324.4
[M]+ 958.51318 302.0
[M]- 958.51428 302.0
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.