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

literature stripe

Patent stripe

patents stripe