CID 500456

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

Structural Information

Molecular Formula
C38H58O8
SMILES
CCCCCCCCCCCCCC(=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/C38H58O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-32(41)45-35-25(3)37(43)30-20-24(2)33(42)29(30)21-28(23-44-26(4)39)22-31(37)34-36(6,7)38(34,35)46-27(5)40/h20,22,25,29-31,34-35,43H,8-19,21,23H2,1-7H3/t25-,29-,30-,31+,34-,35-,37+,38-/m1/s1
InChIKey
RKXWQXSEQPUTSQ-AQXNUFOVSA-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] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

642.41315 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.42043 245.7
[M+Na]+ 665.40237 248.3
[M-H]- 641.40587 248.9
[M+NH4]+ 660.44697 252.1
[M+K]+ 681.37631 247.0
[M+H-H2O]+ 625.41041 243.9
[M+HCOO]- 687.41135 249.9
[M+CH3COO]- 701.42700 268.2
[M+Na-2H]- 663.38782 239.3
[M]+ 642.41260 257.0
[M]- 642.41370 257.0
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.