CID 500448

12-o-dodecanoylisophorbol 13,20-diacetate

Structural Information

Molecular Formula
C36H54O9
SMILES
CCCCCCCCCCCC(=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/C36H54O9/c1-8-9-10-11-12-13-14-15-16-17-29(39)44-32-23(3)35(42)27(30-33(6,7)36(30,32)45-25(5)38)19-26(21-43-24(4)37)20-34(41)28(35)18-22(2)31(34)40/h18-19,23,27-28,30,32,41-42H,8-17,20-21H2,1-7H3/t23-,27+,28-,30-,32-,34+,35-,36-/m1/s1
InChIKey
YXOHYFMZMQGANI-JLZJCOMISA-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] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

630.3768 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.38408 238.2
[M+Na]+ 653.36602 241.8
[M-H]- 629.36952 240.7
[M+NH4]+ 648.41062 246.1
[M+K]+ 669.33996 241.5
[M+H-H2O]+ 613.37406 237.8
[M+HCOO]- 675.37500 241.2
[M+CH3COO]- 689.39065 263.0
[M+Na-2H]- 651.35147 234.4
[M]+ 630.37625 249.5
[M]- 630.37735 249.5
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.