CID 6451044

13-o-tigloylphorbol-20-linoleate

Structural Information

Molecular Formula
C43H64O8
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)O)OC(=O)/C(=C/C)/C
InChI
InChI=1S/C43H64O8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(44)50-28-32-26-33-36-40(6,7)43(36,51-39(47)29(3)9-2)38(46)31(5)42(33,49)34-25-30(4)37(45)41(34,48)27-32/h9,13-14,16-17,25-26,31,33-34,36,38,46,48-49H,8,10-12,15,18-24,27-28H2,1-7H3/b14-13-,17-16-,29-9+/t31-,33+,34-,36-,38-,41-,42-,43-/m1/s1
InChIKey
XVWMMWFBGOHQFS-OSFSTWJBSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

708.46014 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.46742 257.7
[M+Na]+ 731.44936 259.1
[M-H]- 707.45286 257.8
[M+NH4]+ 726.49396 262.2
[M+K]+ 747.42330 255.6
[M+H-H2O]+ 691.45740 257.1
[M+HCOO]- 753.45834 257.6
[M+CH3COO]- 767.47399 274.3
[M+Na-2H]- 729.43481 250.6
[M]+ 708.45959 266.7
[M]- 708.46069 266.7
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.