CID 442042

Ingenol

Structural Information

Molecular Formula
C20H28O5
SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO
InChI
InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1
InChIKey
VEBVPUXQAPLADL-POYOOMFHSA-N
Compound name
(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

93
References

4419
Patents

348.19366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 166.7
[M+Na]+ 371.18288 172.3
[M+NH4]+ 366.22748 174.4
[M+K]+ 387.15682 170.2
[M-H]- 347.18638 170.9
[M+Na-2H]- 369.16833 170.2
[M]+ 348.19311 169.8
[M]- 348.19421 169.8
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