CID 162643343

Chembl4776317

Structural Information

Molecular Formula
C39H48O11
SMILES
CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@H]3[C@](O3)([C@H]([C@]4([C@H]([C@]2([C@@H]([C@H]([C@]1(C(=C)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)C=C(C4=O)C)O)O)CO
InChI
InChI=1S/C39H48O11/c1-6-7-8-9-10-11-15-18-28(41)49-34-30-33-36(22-40,50-33)35(44)39(47)27(21-24(4)31(39)43)38(30,46)25(5)32(37(34,45)23(2)3)48-29(42)20-19-26-16-13-12-14-17-26/h10-21,25,27,30,32-35,40,44-47H,2,6-9,22H2,1,3-5H3/b11-10+,18-15+,20-19+/t25-,27+,30+,32-,33+,34-,35-,36+,37+,38+,39-/m1/s1
InChIKey
BIGLNHBVZXDITQ-GHCVEVGJSA-N
Compound name
[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-deca-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.31964 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.32692 248.3
[M+Na]+ 715.30886 250.9
[M-H]- 691.31236 250.7
[M+NH4]+ 710.35346 250.4
[M+K]+ 731.28280 251.3
[M+H-H2O]+ 675.31690 247.7
[M+HCOO]- 737.31784 246.1
[M+CH3COO]- 751.33349 267.2
[M+Na-2H]- 713.29431 244.5
[M]+ 692.31909 254.6
[M]- 692.32019 254.6
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.