CID 86576233

[(1r,2r,5s,6r,7r,8r,9s,10s,11r,15s,16s,17r)-5,6,8,9-tetrahydroxy-4,8,13,17-tetramethyl-16-phenylmethoxy-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-7-yl] acetate

Structural Information

Molecular Formula
C31H40O10
SMILES
C[C@@H]1[C@@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C([C@@H]([C@]5([C@@H]([C@]([C@H]4O)(C)O)OC(=O)C)O)O)C)OC(O3)(O2)C)C(=C)C)OCC6=CC=CC=C6
InChI
InChI=1S/C31H40O10/c1-15(2)30-24(37-14-19-11-9-8-10-12-19)17(4)31-20-13-16(3)22(33)29(20,36)26(38-18(5)32)27(6,35)23(34)21(31)25(30)39-28(7,40-30)41-31/h8-13,17,20-26,33-36H,1,14H2,2-7H3/t17-,20-,21+,22+,23+,24+,25-,26-,27-,28?,29-,30+,31+/m1/s1
InChIKey
JBETZEZPPWSOMG-SNYUVKQBSA-N
Compound name
[(1R,2R,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-5,6,8,9-tetrahydroxy-4,8,13,17-tetramethyl-16-phenylmethoxy-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.26215 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.26943 227.4
[M+Na]+ 595.25137 233.4
[M-H]- 571.25487 232.9
[M+NH4]+ 590.29597 241.4
[M+K]+ 611.22531 233.8
[M+H-H2O]+ 555.25941 224.2
[M+HCOO]- 617.26035 225.6
[M+CH3COO]- 631.27600 232.7
[M+Na-2H]- 593.23682 227.9
[M]+ 572.26160 232.0
[M]- 572.26270 232.0
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.