CID 53360347

Fischeroside a

Structural Information

Molecular Formula
C28H40O11
SMILES
C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)O)OC(=O)C
InChI
InChI=1S/C28H40O11/c1-12-6-18-26(35,23(12)34)9-15(11-37-24-21(33)20(32)19(31)17(10-29)38-24)7-16-22-25(4,5)27(22,39-14(3)30)8-13(2)28(16,18)36/h6-7,13,16-22,24,29,31-33,35-36H,8-11H2,1-5H3/t13-,16+,17-,18-,19-,20+,21-,22-,24-,26-,27+,28-/m1/s1
InChIKey
JMDGBSYRPFFZBO-WHDWRCRCSA-N
Compound name
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

552.2571 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.26438 214.5
[M+Na]+ 575.24632 220.2
[M-H]- 551.24982 217.4
[M+NH4]+ 570.29092 221.9
[M+K]+ 591.22026 222.4
[M+H-H2O]+ 535.25436 214.7
[M+HCOO]- 597.25530 212.3
[M+CH3COO]- 611.27095 245.0
[M+Na-2H]- 573.23177 214.2
[M]+ 552.25655 219.4
[M]- 552.25765 219.4
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.