CID 6477955

12-o-,13-o-diacetylphorbol 20-(9z,12z-tetradecadienoate

Structural Information

Molecular Formula
C42H62O9
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=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)C
InChI
InChI=1S/C42H62O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(45)49-27-32-25-33-36-39(6,7)42(36,51-31(5)44)38(50-30(4)43)29(3)41(33,48)34-24-28(2)37(46)40(34,47)26-32/h12-13,15-16,24-25,29,33-34,36,38,47-48H,8-11,14,17-23,26-27H2,1-7H3/b13-12-,16-15-/t29-,33+,34-,36-,38-,40-,41-,42-/m1/s1
InChIKey
AEWULXYCASVMIR-HWXHFZNLSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13,14-diacetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

710.4394 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.44668 257.5
[M+Na]+ 733.42862 259.3
[M-H]- 709.43212 258.9
[M+NH4]+ 728.47322 262.4
[M+K]+ 749.40256 257.3
[M+H-H2O]+ 693.43666 256.8
[M+HCOO]- 755.43760 259.1
[M+CH3COO]- 769.45325 275.3
[M+Na-2H]- 731.41407 251.5
[M]+ 710.43885 269.1
[M]- 710.43995 269.1
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.