CID 499966

12-o-decanoylisophorbol 13,20-diacetate

Structural Information

Molecular Formula
C34H50O9
SMILES
CCCCCCCCCC(=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/C34H50O9/c1-8-9-10-11-12-13-14-15-27(37)42-30-21(3)33(40)25(28-31(6,7)34(28,30)43-23(5)36)17-24(19-41-22(4)35)18-32(39)26(33)16-20(2)29(32)38/h16-17,21,25-26,28,30,39-40H,8-15,18-19H2,1-7H3/t21-,25+,26-,28-,30-,32+,33-,34-/m1/s1
InChIKey
CDWOYEIOXQBNRJ-HITKXRAWSA-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] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

602.34546 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35274 231.1
[M+Na]+ 625.33468 235.6
[M-H]- 601.33818 234.0
[M+NH4]+ 620.37928 240.1
[M+K]+ 641.30862 235.5
[M+H-H2O]+ 585.34272 230.9
[M+HCOO]- 647.34366 234.8
[M+CH3COO]- 661.35931 258.2
[M+Na-2H]- 623.32013 228.1
[M]+ 602.34491 241.9
[M]- 602.34601 241.9
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.