CID 139583928

Maculalactone k

Structural Information

Molecular Formula
C34H28O6
SMILES
C1[C@H]([C@@]23[C@@H](O[C@@]2([C@@](C(=O)O3)(CC4=CC=CC=C4)O)[C@@](C1=O)(C5=CC=CC=C5)O)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C34H28O6/c35-28-21-27(24-15-7-2-8-16-24)33-29(25-17-9-3-10-18-25)39-34(33,32(28,38)26-19-11-4-12-20-26)31(37,30(36)40-33)22-23-13-5-1-6-14-23/h1-20,27,29,37-38H,21-22H2/t27-,29-,31-,32-,33+,34-/m0/s1
InChIKey
GFAMJDLEQYJMPF-DLMDRUJCSA-N
Compound name
(1R,2R,5S,6R,9R,11S)-9-benzyl-2,9-dihydroxy-2,5,11-triphenyl-7,10-dioxatricyclo[4.3.2.01,6]undecane-3,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.1886 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.19588 225.0
[M+Na]+ 555.17782 230.9
[M-H]- 531.18132 241.5
[M+NH4]+ 550.22242 229.3
[M+K]+ 571.15176 230.7
[M+H-H2O]+ 515.18586 208.2
[M+HCOO]- 577.18680 236.1
[M+CH3COO]- 591.20245 231.9
[M+Na-2H]- 553.16327 225.7
[M]+ 532.18805 232.2
[M]- 532.18915 232.2
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.