CID 499959

12-o-acetylphorbol 13-octanoate

Structural Information

Molecular Formula
C31H46O8
SMILES
CCCCCCCCC(=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/C31H46O8/c1-7-8-9-10-11-12-13-24(34)39-31-25(28(31,5)6)22-15-21(17-32)16-29(36)23(14-18(2)26(29)35)30(22,37)19(3)27(31)38-20(4)33/h14-15,19,22-23,25,27,32,36-37H,7-13,16-17H2,1-6H3/t19-,22+,23-,25-,27-,29-,30-,31-/m1/s1
InChIKey
XZLLEKXGJFDSNT-WSTAVDOKSA-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] nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

546.3193 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.32658 219.6
[M+Na]+ 569.30852 225.3
[M-H]- 545.31202 222.0
[M+NH4]+ 564.35312 230.3
[M+K]+ 585.28246 224.1
[M+H-H2O]+ 529.31656 219.3
[M+HCOO]- 591.31750 223.6
[M+CH3COO]- 605.33315 247.5
[M+Na-2H]- 567.29397 217.9
[M]+ 546.31875 228.0
[M]- 546.31985 228.0
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.