CID 500450

12-o-heptadecanoylisophorbol 13,20-diacetate

Structural Information

Molecular Formula
C41H64O9
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)COC(=O)C)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C
InChI
InChI=1S/C41H64O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(44)49-37-28(3)40(47)32(35-38(6,7)41(35,37)50-30(5)43)24-31(26-48-29(4)42)25-39(46)33(40)23-27(2)36(39)45/h23-24,28,32-33,35,37,46-47H,8-22,25-26H2,1-7H3/t28-,32+,33-,35-,37-,39+,40-,41-/m1/s1
InChIKey
IRYDYNAXDAPVPC-ULYFLDFASA-N
Compound name
[(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

700.455 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.46228 255.4
[M+Na]+ 723.44422 257.0
[M-H]- 699.44772 256.8
[M+NH4]+ 718.48882 260.7
[M+K]+ 739.41816 256.1
[M+H-H2O]+ 683.45226 254.6
[M+HCOO]- 745.45320 256.9
[M+CH3COO]- 759.46885 274.8
[M+Na-2H]- 721.42967 249.8
[M]+ 700.45445 268.0
[M]- 700.45555 268.0
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.