CID 476547

12-o-decanoylphorbol-13-(2-methylbutyrate)

Structural Information

Molecular Formula
C35H54O8
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2(C(C=C(C[C@]3(C2C=C(C3=O)C)O)CO)C4[C@@]1(C4(C)C)OC(=O)C(C)CC)O)C
InChI
InChI=1S/C35H54O8/c1-8-10-11-12-13-14-15-16-27(37)42-30-23(5)34(41)25(28-32(6,7)35(28,30)43-31(39)21(3)9-2)18-24(20-36)19-33(40)26(34)17-22(4)29(33)38/h17-18,21,23,25-26,28,30,36,40-41H,8-16,19-20H2,1-7H3/t21?,23-,25?,26?,28?,30-,33-,34-,35-/m1/s1
InChIKey
MJYTZOPOHSKFOT-ZAJMFEHASA-N
Compound name
[(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

602.3819 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.38918 232.1
[M+Na]+ 625.37112 235.8
[M-H]- 601.37462 233.7
[M+NH4]+ 620.41572 240.6
[M+K]+ 641.34506 234.9
[M+H-H2O]+ 585.37916 232.0
[M+HCOO]- 647.38010 234.0
[M+CH3COO]- 661.39575 258.1
[M+Na-2H]- 623.35657 228.0
[M]+ 602.38135 241.0
[M]- 602.38245 241.0
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.