CID 499958

12--o-acetylphorbol 13-hexanoate

Structural Information

Molecular Formula
C28H40O8
SMILES
CCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C28H40O8/c1-7-8-9-10-21(31)36-28-22(25(28,5)6)19-12-18(14-29)13-26(33)20(11-15(2)23(26)32)27(19,34)16(3)24(28)35-17(4)30/h11-12,16,19-20,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,19+,20-,22-,24-,26-,27-,28-/m1/s1
InChIKey
MVYPJRYIJDRYEN-RVAUDGNQSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

504.2723 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.279576 208.8
[M+Na]+ 527.261518 215.7
[M-H]- 503.265024 211.9
[M+NH4]+ 522.306123 221.1
[M+K]+ 543.235458 214.9
[M+H-H2O]+ 487.269560 208.9
[M+HCOO]- 549.270501 213.7
[M+CH3COO]- 563.286151 240.1
[M+Na-2H]- 525.246966 208.3
[M]+ 504.27175142 216.4
[M]- 504.27284858 216.4
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.