CID 499946

12-o-,20-o-diacetyl-4-o-methylphorbol 13-decanoate

Structural Information

Molecular Formula
C35H52O9
SMILES
CCCCCCCCCC(=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)OC)COC(=O)C
InChI
InChI=1S/C35H52O9/c1-9-10-11-12-13-14-15-16-28(38)44-35-29(32(35,6)7)26-18-25(20-42-23(4)36)19-33(41-8)27(17-21(2)30(33)39)34(26,40)22(3)31(35)43-24(5)37/h17-18,22,26-27,29,31,40H,9-16,19-20H2,1-8H3/t22-,26+,27-,29-,31-,33-,34-,35-/m1/s1
InChIKey
SPSMCCQFTOXJIN-LFQYUWNGSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-6-methoxy-4,12,12,15-tetramethyl-5-oxo-13-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

616.36115 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.36843 234.9
[M+Na]+ 639.35037 239.4
[M-H]- 615.35387 238.8
[M+NH4]+ 634.39497 243.9
[M+K]+ 655.32431 239.6
[M+H-H2O]+ 599.35841 234.3
[M+HCOO]- 661.35935 239.6
[M+CH3COO]- 675.37500 262.2
[M+Na-2H]- 637.33582 231.8
[M]+ 616.36060 247.4
[M]- 616.36170 247.4
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.