CID 71596792

Schisarisanlactone a

Structural Information

Molecular Formula
C29H36O9
SMILES
CC1=C/C(=C/[C@H](C)C(=O)[C@@]2(CC(=O)[C@]3([C@@H]2C[C@]4([C@H]3CC[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O)O)C)/OC1=O
InChI
InChI=1S/C29H36O9/c1-14(8-16-9-15(2)24(33)36-16)23(32)26(5)12-20(30)29(35)18-7-6-17-25(3,4)37-21-10-22(31)38-28(17,21)13-27(18,34)11-19(26)29/h8-9,14,17-19,21,34-35H,6-7,10-13H2,1-5H3/b16-8-/t14-,17-,18+,19+,21+,26+,27-,28+,29-/m0/s1
InChIKey
WUZJCUICJBZZPE-GEJFTSMCSA-N
Compound name
(1R,3S,5R,6R,9R,10R,13S,16R)-3,9-dihydroxy-6,14,14-trimethyl-6-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-15,19-dioxapentacyclo[11.6.0.01,16.03,10.05,9]nonadecane-8,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.23596 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.24324 217.5
[M+Na]+ 551.22518 223.5
[M-H]- 527.22868 228.1
[M+NH4]+ 546.26978 237.2
[M+K]+ 567.19912 219.1
[M+H-H2O]+ 511.23322 221.0
[M+HCOO]- 573.23416 221.8
[M+CH3COO]- 587.24981 224.6
[M+Na-2H]- 549.21063 212.3
[M]+ 528.23541 218.3
[M]- 528.23651 218.3
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.