CID 162674597

Chembl4797613

Structural Information

Molecular Formula
C39H46O11
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=C(C=C7)O)C)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C39H46O11/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/h10-20,24,27,29,31-34,40-41,44-45H,2,6-9,21H2,1,3-5H3/b11-10+,18-15+,19-12+/t24-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1
InChIKey
HTAUZCYAAWBILH-OTSBJUMTSA-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-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

690.304 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.31128 224.9
[M+Na]+ 713.29322 223.5
[M-H]- 689.29672 221.9
[M+NH4]+ 708.33782 224.0
[M+K]+ 729.26716 213.7
[M+H-H2O]+ 673.30126 239.7
[M+HCOO]- 735.30220 226.2
[M+CH3COO]- 749.31785 270.1
[M+Na-2H]- 711.27867 239.0
[M]+ 690.30345 229.5
[M]- 690.30455 229.5
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.