CID 162671169

Chembl4790982

Structural Information

Molecular Formula
C39H46O10
SMILES
CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)/C=C/C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C39H46O10/c1-6-7-8-9-10-11-15-20-36-47-33-29-32-35(22-40,46-32)34(43)37(44)27(21-24(4)30(37)42)39(29,49-36)25(5)31(38(33,48-36)23(2)3)45-28(41)19-18-26-16-13-12-14-17-26/h10-21,25,27,29,31-34,40,43-44H,2,6-9,22H2,1,3-5H3/b11-10+,19-18+,20-15+/t25-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1
InChIKey
PGWFWMDCOBABRO-MNFWPPMYSA-N
Compound name
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.3091 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.31638 239.0
[M+Na]+ 697.29832 244.0
[M-H]- 673.30182 245.0
[M+NH4]+ 692.34292 244.4
[M+K]+ 713.27226 243.5
[M+H-H2O]+ 657.30636 236.7
[M+HCOO]- 719.30730 232.8
[M+CH3COO]- 733.32295 268.0
[M+Na-2H]- 695.28377 238.6
[M]+ 674.30855 248.3
[M]- 674.30965 248.3
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.