CID 171118552

2alpha,3beta,19alpha,24-tetrahydroxyolean-12-en-28-oic acid 28-o-beta-d-glucopyranosyl-(1-2)-beta-d-glucopyranoside

Structural Information

Molecular Formula
C42H68O16
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)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)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C
InChI
InChI=1S/C42H68O16/c1-37(2)11-13-42(36(54)58-35-31(29(50)27(48)22(17-44)56-35)57-34-30(51)28(49)26(47)21(16-43)55-34)14-12-40(5)19(25(42)33(37)53)7-8-24-38(3)15-20(46)32(52)39(4,18-45)23(38)9-10-41(24,40)6/h7,20-35,43-53H,8-18H2,1-6H3/t20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,38+,39-,40-,41-,42+/m1/s1
InChIKey
PNGORLULBDXVJU-FGOAGTCBSA-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,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.45074 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.45802 282.8
[M+Na]+ 851.43996 285.2
[M-H]- 827.44346 277.4
[M+NH4]+ 846.48456 282.5
[M+K]+ 867.41390 275.5
[M+H-H2O]+ 811.44800 274.5
[M+HCOO]- 873.44894 283.7
[M+CH3COO]- 887.46459 286.6
[M+Na-2H]- 849.42541 306.1
[M]+ 828.45019 284.6
[M]- 828.45129 284.6
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.