CID 131753079

Ursolic acid 3-[glucosyl-(1->4)-xyloside]

Structural Information

Molecular Formula
C41H66O12
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C41H66O12/c1-20-10-15-41(36(48)49)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)53-34-32(46)30(44)24(19-50-34)52-35-33(47)31(45)29(43)23(18-42)51-35/h8,20-21,23-35,42-47H,9-19H2,1-7H3,(H,48,49)/t20-,21+,23-,24-,25?,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1
InChIKey
HGUUEBLQXKUYIA-XQMBFJMNSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

750.45544 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.462716 275.4
[M+Na]+ 773.444658 277.8
[M-H]- 749.448164 269.7
[M+NH4]+ 768.489263 275.2
[M+K]+ 789.418598 268.4
[M+H-H2O]+ 733.452700 265.6
[M+HCOO]- 795.453641 276.5
[M+CH3COO]- 809.469291 279.7
[M+Na-2H]- 771.430106 298.3
[M]+ 750.45489142 279.8
[M]- 750.45598858 279.8
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.