CID 85364165

Dodecanoic acid ingenol ester

Structural Information

Molecular Formula
C32H50O7
SMILES
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)O)C)C
InChI
InChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-24(34)39-31-18-21(3)30-17-20(2)26(35)32(30,38)27(36)22(19-33)16-23(28(30)37)25(31)29(31,4)5/h16-17,21,23,25-27,33,35-36,38H,6-15,18-19H2,1-5H3/t21-,23+,25-,26+,27-,30+,31+,32-/m1/s1
InChIKey
FEZDDYPHEHMXLF-YFQQJSGYSA-N
Compound name
[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

546.35565 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.36293 215.8
[M+Na]+ 569.34487 221.7
[M-H]- 545.34837 218.6
[M+NH4]+ 564.38947 225.1
[M+K]+ 585.31881 218.0
[M+H-H2O]+ 529.35291 215.3
[M+HCOO]- 591.35385 219.1
[M+CH3COO]- 605.36950 246.5
[M+Na-2H]- 567.33032 213.9
[M]+ 546.35510 220.6
[M]- 546.35620 220.6
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.