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]+ 767.457576 276.9
[M+Na]+ 789.439518 279.5
[M-H]- 765.443024 271.6
[M+NH4]+ 784.484123 276.8
[M+K]+ 805.413458 269.0
[M+H-H2O]+ 749.447560 267.4
[M+HCOO]- 811.448501 278.0
[M+CH3COO]- 825.464151 281.1
[M+Na-2H]- 787.424966 299.5
[M]+ 766.44975142 280.5
[M]- 766.45084858 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.