CID 499957

Phorbol 12,13,20-tribenzoate

Structural Information

Molecular Formula
C44H46O9
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)CC5=CC=CC=C5)O)C)O)OC(=O)CC6=CC=CC=C6)OC(=O)CC7=CC=CC=C7
InChI
InChI=1S/C44H46O9/c1-27-20-34-42(49,39(27)48)25-32(26-51-35(45)22-29-14-8-5-9-15-29)21-33-38-41(3,4)44(38,53-37(47)24-31-18-12-7-13-19-31)40(28(2)43(33,34)50)52-36(46)23-30-16-10-6-11-17-30/h5-21,28,33-34,38,40,49-50H,22-26H2,1-4H3/t28-,33+,34-,38-,40-,42-,43-,44-/m1/s1
InChIKey
ZVDVBXIJHIXXQR-BXGMZYLJSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13,14-bis[(2-phenylacetyl)oxy]-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

718.3142 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.32148 261.9
[M+Na]+ 741.30342 265.4
[M-H]- 717.30692 272.8
[M+NH4]+ 736.34802 264.8
[M+K]+ 757.27736 267.3
[M+H-H2O]+ 701.31146 255.6
[M+HCOO]- 763.31240 266.5
[M+CH3COO]- 777.32805 273.0
[M+Na-2H]- 739.28887 257.9
[M]+ 718.31365 267.7
[M]- 718.31475 267.7
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.