CID 127038842

Chembl3740730

Structural Information

Molecular Formula
C37H52O10
SMILES
CCCCCCCCCC/C=C/C=C/C12O[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)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C37H52O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-34-45-31-27-30-33(21-38,44-30)32(41)35(42)26(20-23(4)28(35)40)37(27,47-34)24(5)29(43-25(6)39)36(31,46-34)22(2)3/h16-20,24,26-27,29-32,38,41-42H,2,7-15,21H2,1,3-6H3/b17-16+,19-18+/t24-,26-,27+,29-,30+,31-,32-,33+,34?,35-,36+,37+/m1/s1
InChIKey
IRCRDEQDVIBZMS-RYQBVCLZSA-N
Compound name
[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.356 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.36328 236.9
[M+Na]+ 679.34522 240.9
[M-H]- 655.34872 239.6
[M+NH4]+ 674.38982 243.3
[M+K]+ 695.31916 239.7
[M+H-H2O]+ 639.35326 236.3
[M+HCOO]- 701.35420 229.5
[M+CH3COO]- 715.36985 266.7
[M+Na-2H]- 677.33067 236.8
[M]+ 656.35545 248.3
[M]- 656.35655 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.