CID 499951

12-o-acetylphorbol 13,20-ditetradecanoate

Structural Information

Molecular Formula
C50H82O9
SMILES
CCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)OC(=O)C)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C50H82O9/c1-8-10-12-14-16-18-20-22-24-26-28-30-42(52)57-35-39-33-40-44-47(6,7)50(44,59-43(53)31-29-27-25-23-21-19-17-15-13-11-9-2)46(58-38(5)51)37(4)49(40,56)41-32-36(3)45(54)48(41,55)34-39/h32-33,37,40-41,44,46,55-56H,8-31,34-35H2,1-7H3/t37-,40+,41-,44-,46-,48-,49-,50-/m1/s1
InChIKey
PHFOTNWCBYYAMS-MFGGKBPJSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetradecanoyloxy-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

826.5959 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.60318 284.9
[M+Na]+ 849.58512 282.8
[M-H]- 825.58862 284.3
[M+NH4]+ 844.62972 303.8
[M+K]+ 865.55906 280.9
[M+H-H2O]+ 809.59316 283.2
[M+HCOO]- 871.59410 306.4
[M+CH3COO]- 885.60975 295.4
[M+Na-2H]- 847.57057 276.0
[M]+ 826.59535 299.8
[M]- 826.59645 299.8
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.