CID 499949

4-o-methyl-12-o-tetradecanoylphorbol 13,20-diacetate

Structural Information

Molecular Formula
C39H60O9
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)OC)COC(=O)C)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C
InChI
InChI=1S/C39H60O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-32(42)47-35-26(3)38(44)30(33-36(6,7)39(33,35)48-28(5)41)22-29(24-46-27(4)40)23-37(45-8)31(38)21-25(2)34(37)43/h21-22,26,30-31,33,35,44H,9-20,23-24H2,1-8H3/t26-,30+,31-,33-,35-,37-,38-,39-/m1/s1
InChIKey
ZTKQVVJGIZMYIU-BMRHPARGSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-6-methoxy-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

672.4237 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.43098 249.1
[M+Na]+ 695.41292 251.8
[M-H]- 671.41642 252.1
[M+NH4]+ 690.45752 255.9
[M+K]+ 711.38686 251.6
[M+H-H2O]+ 655.42096 248.0
[M+HCOO]- 717.42190 252.5
[M+CH3COO]- 731.43755 271.7
[M+Na-2H]- 693.39837 244.3
[M]+ 672.42315 262.6
[M]- 672.42425 262.6
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.