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]+ 587.35788 231.1
[M+Na]+ 609.33982 235.4
[M-H]- 585.34332 235.2
[M+NH4]+ 604.38442 239.6
[M+K]+ 625.31376 234.5
[M+H-H2O]+ 569.34786 229.7
[M+HCOO]- 631.34880 236.5
[M+CH3COO]- 645.36445 258.5
[M+Na-2H]- 607.32527 226.3
[M]+ 586.35005 241.3
[M]- 586.35115 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.