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]+ 505.27958 208.8
[M+Na]+ 527.26152 215.7
[M-H]- 503.26502 211.9
[M+NH4]+ 522.30612 221.1
[M+K]+ 543.23546 214.9
[M+H-H2O]+ 487.26956 208.9
[M+HCOO]- 549.27050 213.7
[M+CH3COO]- 563.28615 240.1
[M+Na-2H]- 525.24697 208.3
[M]+ 504.27175 216.4
[M]- 504.27285 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.