CID 129907238

12beta-acetoxyhuratoxin

Structural Information

Molecular Formula
C36H50O10
SMILES
CCCCCCCCC/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/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25-,26+,28-,29+,30-,31-,32+,33?,34-,35+,36+/m1/s1
InChIKey
ADIURPPZKNTYEV-PGLHEYDMSA-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)-trideca-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

0
References

0
Patents

642.3404 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.34768 233.5
[M+Na]+ 665.32962 237.9
[M-H]- 641.33312 236.4
[M+NH4]+ 660.37422 240.4
[M+K]+ 681.30356 236.8
[M+H-H2O]+ 625.33766 233.0
[M+HCOO]- 687.33860 226.3
[M+CH3COO]- 701.35425 264.4
[M+Na-2H]- 663.31507 233.8
[M]+ 642.33985 244.7
[M]- 642.34095 244.7
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.