CID 6451046

12-o-tigloylphorbol-13-(2-methylbutyrate)

Structural Information

Molecular Formula
C30H42O8
SMILES
CCC(C)C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)/C(=C\C)/C
InChI
InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9-/t16?,18-,20?,21?,22?,24-,28-,29-,30-/m1/s1
InChIKey
AKFIXMYXISUTAF-XGISRZLOSA-N
Compound name
[(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

530.28796 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.29524 211.5
[M+Na]+ 553.27718 217.5
[M-H]- 529.28068 214.3
[M+NH4]+ 548.32178 222.8
[M+K]+ 569.25112 217.3
[M+H-H2O]+ 513.28522 212.7
[M+HCOO]- 575.28616 214.4
[M+CH3COO]- 589.30181 245.7
[M+Na-2H]- 551.26263 208.8
[M]+ 530.28741 218.1
[M]- 530.28851 218.1
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.