CID 6451045

12-o-acetylphorbol-13-tigliate

Structural Information

Molecular Formula
C27H36O8
SMILES
C/C=C(/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
InChI
InChI=1S/C27H36O8/c1-8-13(2)23(31)35-27-20(24(27,6)7)18-10-17(12-28)11-25(32)19(9-14(3)21(25)30)26(18,33)15(4)22(27)34-16(5)29/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3/b13-8-/t15-,18?,19?,20?,22-,25-,26-,27-/m1/s1
InChIKey
XKHUBMMYSWHMHN-ZMIJIPAXSA-N
Compound name
[(1S,6R,13S,14R,15R)-14-acetyloxy-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] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

488.24103 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.24831 202.7
[M+Na]+ 511.23025 210.1
[M-H]- 487.23375 206.0
[M+NH4]+ 506.27485 215.5
[M+K]+ 527.20419 209.6
[M+H-H2O]+ 471.23829 203.6
[M+HCOO]- 533.23923 207.3
[M+CH3COO]- 547.25488 237.4
[M+Na-2H]- 509.21570 201.8
[M]+ 488.24048 208.9
[M]- 488.24158 208.9
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.