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

2135
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

literature stripe

Patent stripe

patents stripe