CID 46191238

Chembl2376817

Structural Information

Molecular Formula
C33H44O10
SMILES
CCCCC/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)CC)C)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C33H44O10/c1-7-9-10-11-12-13-14-15-30-41-27-23-26-29(17-34,40-26)28(37)31(38)21(16-19(5)24(31)36)33(23,43-30)20(6)25(39-22(35)8-2)32(27,42-30)18(3)4/h12-16,20-21,23,25-28,34,37-38H,3,7-11,17H2,1-2,4-6H3/b13-12+,15-14+/t20-,21-,23+,25-,26+,27-,28-,29+,30?,31-,32+,33+/m1/s1
InChIKey
PVCYGTPNUOIKHH-SQADMDDHSA-N
Compound name
[(1R,2R,6S,7S,8R,10S,11S,12R,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] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

600.29346 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.30074 223.1
[M+Na]+ 623.28268 228.8
[M-H]- 599.28618 226.6
[M+NH4]+ 618.32728 231.6
[M+K]+ 639.25662 228.0
[M+H-H2O]+ 583.29072 222.9
[M+HCOO]- 645.29166 216.9
[M+CH3COO]- 659.30731 257.5
[M+Na-2H]- 621.26813 224.6
[M]+ 600.29291 233.7
[M]- 600.29401 233.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.