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]+ 569.25923 216.5
[M+Na]+ 591.24117 222.0
[M-H]- 567.24467 218.4
[M+NH4]+ 586.28577 222.8
[M+K]+ 607.21511 224.9
[M+H-H2O]+ 551.24921 217.3
[M+HCOO]- 613.25015 212.9
[M+CH3COO]- 627.26580 247.4
[M+Na-2H]- 589.22662 219.3
[M]+ 568.25140 202.6
[M]- 568.25250 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.