CID 134816278

[acetyl-[(2r,4r,5r,6r)-5-[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-dimethyl-[(e)-2-methylbut-2-enoyl]oxy-[?]yl] benzoate

Structural Information

Molecular Formula
C47H66O14
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@@H]([C@]5([C@@H]1OC(=O)C6=CC=CC=C6)C)C(=O)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O)OC)O)OC)C
InChI
InChI=1S/C47H66O14/c1-10-24(2)41(51)58-38-39-44(6)19-17-30(57-33-23-32(53-8)36(27(5)55-33)59-43-35(50)37(54-9)34(49)26(4)56-43)22-29(44)16-20-46(39)47(61-46)21-18-31(25(3)48)45(47,7)40(38)60-42(52)28-14-12-11-13-15-28/h10-15,26-27,29-40,43,49-50H,16-23H2,1-9H3/b24-10+/t26-,27-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+,47-/m1/s1
InChIKey
MZDVYTSMAKNUGU-PEUANWALSA-N
Compound name
[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.44525 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.45253 277.9
[M+Na]+ 877.43447 281.9
[M-H]- 853.43797 278.2
[M+NH4]+ 872.47907 279.8
[M+K]+ 893.40841 273.1
[M+H-H2O]+ 837.44251 265.6
[M+HCOO]- 899.44345 280.9
[M+CH3COO]- 913.45910 283.8
[M+Na-2H]- 875.41992 300.5
[M]+ 854.44470 289.5
[M]- 854.44580 289.5
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.