CID 500454

13-o-,20-o-diacetyl(4-deoxy-4-alpha-phorbol

Structural Information

Molecular Formula
C24H32O7
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4CC(=C3)COC(=O)C)C)O)OC(=O)C)O
InChI
InChI=1S/C24H32O7/c1-11-7-17-16(19(11)27)8-15(10-30-13(3)25)9-18-20-22(5,6)24(20,31-14(4)26)21(28)12(2)23(17,18)29/h7,9,12,16-18,20-21,28-29H,8,10H2,1-6H3/t12-,16-,17-,18+,20-,21-,23+,24-/m1/s1
InChIKey
BQHYSBSELLEXGP-FAZPMBSGSA-N
Compound name
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

432.2148 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22208 192.4
[M+Na]+ 455.20402 200.8
[M-H]- 431.20752 197.4
[M+NH4]+ 450.24862 206.4
[M+K]+ 471.17796 199.9
[M+H-H2O]+ 415.21206 191.8
[M+HCOO]- 477.21300 200.3
[M+CH3COO]- 491.22865 230.0
[M+Na-2H]- 453.18947 191.9
[M]+ 432.21425 198.3
[M]- 432.21535 198.3
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.