CID 499965

12-o-octanoylisophorbol 13,20-diacetate

Structural Information

Molecular Formula
C32H46O9
SMILES
CCCCCCCC(=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/C32H46O9/c1-8-9-10-11-12-13-25(35)40-28-19(3)31(38)23(26-29(6,7)32(26,28)41-21(5)34)15-22(17-39-20(4)33)16-30(37)24(31)14-18(2)27(30)36/h14-15,19,23-24,26,28,37-38H,8-13,16-17H2,1-7H3/t19-,23+,24-,26-,28-,30+,31-,32-/m1/s1
InChIKey
RBRQVZRTJULLSR-SOUGHFLFSA-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] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

574.3142 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.32148 223.9
[M+Na]+ 597.30342 229.2
[M-H]- 573.30692 227.3
[M+NH4]+ 592.34802 234.0
[M+K]+ 613.27736 229.4
[M+H-H2O]+ 557.31146 224.0
[M+HCOO]- 619.31240 228.2
[M+CH3COO]- 633.32805 253.3
[M+Na-2H]- 595.28887 221.7
[M]+ 574.31365 234.2
[M]- 574.31475 234.2
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.