CID 124027

12-o-acetylphorbol-13-decanoate

Structural Information

Molecular Formula
C32H48O8
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)O)CO
InChI
InChI=1S/C32H48O8/c1-7-8-9-10-11-12-13-14-25(35)40-32-26(29(32,5)6)23-16-22(18-33)17-30(37)24(15-19(2)27(30)36)31(23,38)20(3)28(32)39-21(4)34/h15-16,20,23-24,26,28,33,37-38H,7-14,17-18H2,1-6H3/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1
InChIKey
CSJWNHJJHIAAIG-SVOQZPEWSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-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

6
References

24
Patents

560.3349 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.34218 223.2
[M+Na]+ 583.32412 228.4
[M-H]- 559.32762 225.4
[M+NH4]+ 578.36872 233.3
[M+K]+ 599.29806 227.1
[M+H-H2O]+ 543.33216 222.8
[M+HCOO]- 605.33310 226.8
[M+CH3COO]- 619.34875 250.0
[M+Na-2H]- 581.30957 221.0
[M]+ 560.33435 231.8
[M]- 560.33545 231.8
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

patents stripe