CID 139585309

Maculalactone j

Structural Information

Molecular Formula
C34H30O6
SMILES
C1[C@H]([C@@]23[C@@H](O[C@@]([C@]2([C@@]([C@@H]1O)(C4=CC=CC=C4)O)O)(C(=O)O3)CC5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C34H30O6/c35-28-21-27(24-15-7-2-8-16-24)33-29(25-17-9-3-10-18-25)39-31(30(36)40-33,22-23-13-5-1-6-14-23)34(33,38)32(28,37)26-19-11-4-12-20-26/h1-20,27-29,35,37-38H,21-22H2/t27-,28+,29-,31+,32-,33+,34+/m0/s1
InChIKey
ZRTHDXCISSSDQB-JQQVBRSKSA-N
Compound name
(1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.2042 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.21148 225.2
[M+Na]+ 557.19342 232.0
[M-H]- 533.19692 240.3
[M+NH4]+ 552.23802 237.3
[M+K]+ 573.16736 228.0
[M+H-H2O]+ 517.20146 213.9
[M+HCOO]- 579.20240 235.6
[M+CH3COO]- 593.21805 232.3
[M+Na-2H]- 555.17887 224.8
[M]+ 534.20365 224.1
[M]- 534.20475 224.1
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.