CID 131752950

15-oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C42H66O15
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(OC(=O)[C@]6([C@@]5(CCC4C3(C)C)C)C)CO)CC=C(C)C)C)O)O)O)O)O)O
InChI
InChI=1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/m0/s1
InChIKey
XSSCNYMOFYTAGP-PEFDFOJDSA-N
Compound name
(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-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]henicosane-3,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.4402 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.447476 274.1
[M+Na]+ 833.429418 274.7
[M-H]- 809.432924 269.9
[M+NH4]+ 828.474023 274.2
[M+K]+ 849.403358 271.0
[M+H-H2O]+ 793.437460 270.2
[M+HCOO]- 855.438401 275.5
[M+CH3COO]- 869.454051 278.6
[M+Na-2H]- 831.414866 296.8
[M]+ 810.43965142 276.6
[M]- 810.44074858 276.6
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.