CID 65377

Ingenol-3,5,20-triacetate

Structural Information

Molecular Formula
C26H34O8
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]4OC(=O)C)C)O)OC(=O)C)COC(=O)C
InChI
InChI=1S/C26H34O8/c1-12-10-25-13(2)8-19-20(24(19,6)7)18(21(25)30)9-17(11-32-14(3)27)23(34-16(5)29)26(25,31)22(12)33-15(4)28/h9-10,13,18-20,22-23,31H,8,11H2,1-7H3/t13-,18+,19-,20+,22+,23-,25+,26-/m1/s1
InChIKey
IMTIXJBINQBHFH-JETAQZOISA-N
Compound name
[(1S,4S,5R,6R,9S,10R,12R,14R)-4,6-diacetyloxy-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

68
Patents

474.22537 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.23265 198.3
[M+Na]+ 497.21459 206.5
[M-H]- 473.21809 205.2
[M+NH4]+ 492.25919 210.0
[M+K]+ 513.18853 205.8
[M+H-H2O]+ 457.22263 198.7
[M+HCOO]- 519.22357 206.0
[M+CH3COO]- 533.23922 239.9
[M+Na-2H]- 495.20004 197.1
[M]+ 474.22482 204.3
[M]- 474.22592 204.3
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.