CID 171118553

2alpha,3beta,24-trihydroxyursan-12-en-28-oic acid 28-o-beta-d-glucopyranosyl-(1-2)-beta-d-glucopyranoside

Structural Information

Molecular Formula
C42H68O15
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C42H68O15/c1-19-9-12-42(37(53)57-36-33(31(50)29(48)24(17-44)55-36)56-35-32(51)30(49)28(47)23(16-43)54-35)14-13-40(5)21(27(42)20(19)2)7-8-26-38(3)15-22(46)34(52)39(4,18-45)25(38)10-11-41(26,40)6/h7,19-20,22-36,43-52H,8-18H2,1-6H3/t19-,20+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,38+,39-,40-,41-,42+/m1/s1
InChIKey
YDLIVTUXVPABTR-XXDREOGNSA-N
Compound name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.4558 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.46308 280.5
[M+Na]+ 835.44502 282.8
[M-H]- 811.44852 274.7
[M+NH4]+ 830.48962 280.3
[M+K]+ 851.41896 274.0
[M+H-H2O]+ 795.45306 272.0
[M+HCOO]- 857.45400 281.4
[M+CH3COO]- 871.46965 284.5
[M+Na-2H]- 833.43047 304.2
[M]+ 812.45525 283.3
[M]- 812.45635 283.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.