CID 499955

4-o-methylphorbol 12,13,20-triacetate

Structural Information

Molecular Formula
C27H36O9
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@]4(CC(=C3)COC(=O)C)OC)C)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H36O9/c1-13-9-20-25(33-8,22(13)31)11-18(12-34-15(3)28)10-19-21-24(6,7)27(21,36-17(5)30)23(35-16(4)29)14(2)26(19,20)32/h9-10,14,19-21,23,32H,11-12H2,1-8H3/t14-,19+,20-,21-,23-,25-,26-,27-/m1/s1
InChIKey
WWFSQSPEPKVYQM-GBDRGLRUSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13,14-diacetyloxy-1-hydroxy-6-methoxy-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

504.23593 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.24321 205.5
[M+Na]+ 527.22515 213.3
[M-H]- 503.22865 211.1
[M+NH4]+ 522.26975 218.8
[M+K]+ 543.19909 214.6
[M+H-H2O]+ 487.23319 205.8
[M+HCOO]- 549.23413 212.8
[M+CH3COO]- 563.24978 242.8
[M+Na-2H]- 525.21060 205.6
[M]+ 504.23538 216.0
[M]- 504.23648 216.0
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.