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]+ 587.35788 229.0
[M+Na]+ 609.33982 233.0
[M-H]- 585.34332 228.5
[M+NH4]+ 604.38442 237.0
[M+K]+ 625.31376 230.0
[M+H-H2O]+ 569.34786 229.2
[M+HCOO]- 631.34880 229.5
[M+CH3COO]- 645.36445 250.6
[M+Na-2H]- 607.32527 225.7
[M]+ 586.35005 234.6
[M]- 586.35115 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.