CID 86579905

Excoecafolin b

Structural Information

Molecular Formula
C34H50O8
SMILES
CCCCCCCCC(/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C([C@H]([C@]4([C@H]3C=C(C4=O)C)O)O)CO)O)C)O
InChI
InChI=1S/C34H50O8/c1-6-7-8-9-10-11-14-24(36)15-12-13-16-27(37)42-32-19-22(3)33(40)25(28(32)31(32,4)5)18-23(20-35)30(39)34(41)26(33)17-21(2)29(34)38/h12-13,15-18,22,24-26,28,30,35-36,39-41H,6-11,14,19-20H2,1-5H3/b15-12+,16-13+/t22-,24?,25+,26+,28-,30-,32+,33-,34-/m1/s1
InChIKey
DCYJJWCJHZMRCT-HIILQZRESA-N
Compound name
[(1R,2S,6S,7R,10S,11R,13S,15R)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2E,4E)-6-hydroxytetradeca-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.3506 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.357876 229.0
[M+Na]+ 609.339818 233.0
[M-H]- 585.343324 228.5
[M+NH4]+ 604.384423 237.0
[M+K]+ 625.313758 230.0
[M+H-H2O]+ 569.347860 229.2
[M+HCOO]- 631.348801 229.5
[M+CH3COO]- 645.364451 250.6
[M+Na-2H]- 607.325266 225.7
[M]+ 586.35005142 234.6
[M]- 586.35114858 234.6
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

No patent data available for this compound.