CID 107854

Phorbol 12-myristate

Structural Information

Molecular Formula
C34H54O7
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)O)O)C
InChI
InChI=1S/C34H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)41-30-23(3)33(39)25(28-31(4,5)34(28,30)40)19-24(21-35)20-32(38)26(33)18-22(2)29(32)37/h18-19,23,25-26,28,30,35,38-40H,6-17,20-21H2,1-5H3/t23-,25+,26-,28-,30-,32-,33-,34-/m1/s1
InChIKey
XLCISDOVNFLSGO-VONOSFMSSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

733
References

1850
Patents

574.38696 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.39424 228.7
[M+Na]+ 597.37618 233.0
[M-H]- 573.37968 229.3
[M+NH4]+ 592.42078 237.9
[M+K]+ 613.35012 230.0
[M+H-H2O]+ 557.38422 227.7
[M+HCOO]- 619.38516 231.0
[M+CH3COO]- 633.40081 251.5
[M+Na-2H]- 595.36163 225.9
[M]+ 574.38641 236.2
[M]- 574.38751 236.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.