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]+ 751.46272 275.4
[M+Na]+ 773.44466 277.8
[M-H]- 749.44816 269.7
[M+NH4]+ 768.48926 275.2
[M+K]+ 789.41860 268.4
[M+H-H2O]+ 733.45270 265.6
[M+HCOO]- 795.45364 276.5
[M+CH3COO]- 809.46929 279.7
[M+Na-2H]- 771.43011 298.3
[M]+ 750.45489 279.8
[M]- 750.45599 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.