CID 168010411

Chembl5279165

Structural Information

Molecular Formula
C34H54O9
SMILES
C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=C(/[C@H](CCC[C@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)\C)C)/C
InChI
InChI=1S/C34H54O9/c1-7-8-14-24(3)20-26-16-12-10-9-11-15-23(2)19-25(4)28(39-5)18-13-17-27(21-30(36)41-26)42-34-32(38)33(40-6)31(37)29(22-35)43-34/h7-12,19-20,23,26-29,31-35,37-38H,13-18,21-22H2,1-6H3/b8-7+,11-9+,12-10+,24-20-,25-19+/t23-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1
InChIKey
ZZKQOVMUYFKADO-IGTKPHDOSA-N
Compound name
(4R,8S,9E,11S,13E,15E,18R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.3768 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.38408 249.0
[M+Na]+ 629.36602 248.0
[M-H]- 605.36952 250.7
[M+NH4]+ 624.41062 243.9
[M+K]+ 645.33996 247.4
[M+H-H2O]+ 589.37406 244.7
[M+HCOO]- 651.37500 251.6
[M+CH3COO]- 665.39065 251.4
[M+Na-2H]- 627.35147 236.8
[M]+ 606.37625 244.9
[M]- 606.37735 244.9
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.