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]+ 811.44748 274.1
[M+Na]+ 833.42942 274.7
[M-H]- 809.43292 269.9
[M+NH4]+ 828.47402 274.2
[M+K]+ 849.40336 271.0
[M+H-H2O]+ 793.43746 270.2
[M+HCOO]- 855.43840 275.5
[M+CH3COO]- 869.45405 278.6
[M+Na-2H]- 831.41487 296.8
[M]+ 810.43965 276.6
[M]- 810.44075 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.