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

literature stripe

Patent stripe

patents stripe