CID 107855

12-deoxyphorbol 13-isobutyrate

Structural Information

Molecular Formula
C24H34O6
SMILES
C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C(C)C
InChI
InChI=1S/C24H34O6/c1-12(2)20(27)30-23-9-14(4)24(29)16(18(23)21(23,5)6)8-15(11-25)10-22(28)17(24)7-13(3)19(22)26/h7-8,12,14,16-18,25,28-29H,9-11H2,1-6H3/t14-,16+,17-,18-,22-,23+,24-/m1/s1
InChIKey
QSTFRCUXCBXJAW-CYZOKXGXSA-N
Compound name
[(1R,2S,6R,10S,11R,13S,15R)-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] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

19
Patents

418.23553 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24281 189.9
[M+Na]+ 441.22475 198.2
[M-H]- 417.22825 193.7
[M+NH4]+ 436.26935 205.5
[M+K]+ 457.19869 196.7
[M+H-H2O]+ 401.23279 189.9
[M+HCOO]- 463.23373 196.0
[M+CH3COO]- 477.24938 225.9
[M+Na-2H]- 439.21020 190.6
[M]+ 418.23498 193.9
[M]- 418.23608 193.9
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.