CID 53360349

Fischeroside c

Structural Information

Molecular Formula
C28H40O12
SMILES
C[C@@H]1[C@H]([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)O
InChI
InChI=1S/C28H40O12/c1-11-6-17-26(36,22(11)34)8-14(10-38-24-20(33)19(32)18(31)16(9-29)39-24)7-15-21-25(4,5)28(21,40-13(3)30)23(35)12(2)27(15,17)37/h6-7,12,15-21,23-24,29,31-33,35-37H,8-10H2,1-5H3/t12-,15+,16-,17-,18-,19+,20-,21-,23-,24-,26-,27-,28-/m1/s1
InChIKey
BOMSGJZXLXXNID-AAONQXFQSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-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

1
References

0
Patents

568.25195 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.259226 216.5
[M+Na]+ 591.241168 222.0
[M-H]- 567.244674 218.4
[M+NH4]+ 586.285773 222.8
[M+K]+ 607.215108 224.9
[M+H-H2O]+ 551.249210 217.3
[M+HCOO]- 613.250151 212.9
[M+CH3COO]- 627.265801 247.4
[M+Na-2H]- 589.226616 219.3
[M]+ 568.25140142 202.6
[M]- 568.25249858 202.6
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.