CID 452543

Phorbol-12,13-didecanoate

Structural Information

Molecular Formula
C40H64O8
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)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCCCCCCCC)O)C
InChI
InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3/t28-,30+,31-,34-,36-,38-,39-,40-/m1/s1
InChIKey
DGOSGFYDFDYMCW-MWRBZVGOSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-decanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-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
2
Annotation Hits

361
References

762
Patents

672.46014 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.46742 250.9
[M+Na]+ 695.44936 252.7
[M-H]- 671.45286 251.3
[M+NH4]+ 690.49396 256.7
[M+K]+ 711.42330 250.5
[M+H-H2O]+ 655.45740 249.6
[M+HCOO]- 717.45834 252.0
[M+CH3COO]- 731.47399 269.2
[M+Na-2H]- 693.43481 245.6
[M]+ 672.45959 261.6
[M]- 672.46069 261.6
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