CID 162662551

Chembl4781076

Structural Information

Molecular Formula
C39H44O11
SMILES
CCC/C=C/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=C(C=C7)O)C)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C39H44O11/c1-6-7-8-9-10-11-12-19-36-48-33-29-32-35(21-40,47-32)34(44)37(45)27(20-23(4)30(37)43)39(29,50-36)24(5)31(38(33,49-36)22(2)3)46-28(42)18-15-25-13-16-26(41)17-14-25/h8-20,24,27,29,31-34,40-41,44-45H,2,6-7,21H2,1,3-5H3/b9-8+,11-10+,18-15+,19-12+/t24-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1
InChIKey
MBQWOMXEQXUOTL-LRMVXQQHSA-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,5E)-nona-1,3,5-trienyl]-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-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.2884 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.29568 223.3
[M+Na]+ 711.27762 221.8
[M-H]- 687.28112 220.4
[M+NH4]+ 706.32222 222.4
[M+K]+ 727.25156 212.0
[M+H-H2O]+ 671.28566 239.6
[M+HCOO]- 733.28660 224.7
[M+CH3COO]- 747.30225 269.4
[M+Na-2H]- 709.26307 237.4
[M]+ 688.28785 227.9
[M]- 688.28895 227.9
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.