CID 500455

12-o-decanoyl(4-deoxy-4-alpha-phorbol) 13,20-diacetate

Structural Information

Molecular Formula
C34H50O8
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)COC(=O)C)C)O)C
InChI
InChI=1S/C34H50O8/c1-8-9-10-11-12-13-14-15-28(37)41-31-21(3)33(39)26-16-20(2)29(38)25(26)17-24(19-40-22(4)35)18-27(33)30-32(6,7)34(30,31)42-23(5)36/h16,18,21,25-27,30-31,39H,8-15,17,19H2,1-7H3/t21-,25-,26-,27+,30-,31-,33+,34-/m1/s1
InChIKey
IPJQDMZTDPCNES-OJUALFAASA-N
Compound name
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

586.3506 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.357876 231.1
[M+Na]+ 609.339818 235.4
[M-H]- 585.343324 235.2
[M+NH4]+ 604.384423 239.6
[M+K]+ 625.313758 234.5
[M+H-H2O]+ 569.347860 229.7
[M+HCOO]- 631.348801 236.5
[M+CH3COO]- 645.364451 258.5
[M+Na-2H]- 607.325266 226.3
[M]+ 586.35005142 241.3
[M]- 586.35114858 241.3
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.