CID 131752252

28-glucosylsiaresinolate 3-arabinoside

Structural Information

Molecular Formula
C41H66O13
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(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)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O
InChI
InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41-/m0/s1
InChIKey
SLQHZBXUSQZYTB-ZABDJLAHSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

766.4503 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.45758 276.9
[M+Na]+ 789.43952 279.5
[M-H]- 765.44302 271.6
[M+NH4]+ 784.48412 276.8
[M+K]+ 805.41346 269.0
[M+H-H2O]+ 749.44756 267.4
[M+HCOO]- 811.44850 278.0
[M+CH3COO]- 825.46415 281.1
[M+Na-2H]- 787.42497 299.5
[M]+ 766.44975 280.5
[M]- 766.45085 280.5
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.