CID 139583979

Maculalactone i

Structural Information

Molecular Formula
C34H30O6
SMILES
C1[C@H]([C@@]23[C@@H](O[C@@]2([C@@](C(=O)O3)(CC4=CC=CC=C4)O)[C@@]([C@@H]1O)(C5=CC=CC=C5)O)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)39-34(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/h1-20,27-29,35,37-38H,21-22H2/t27-,28+,29-,31-,32-,33+,34-/m0/s1
InChIKey
WLKKMDMOHWGGMV-QLMQZALKSA-N
Compound name
(1R,2S,3R,5S,6R,9R,11S)-9-benzyl-2,3,9-trihydroxy-2,5,11-triphenyl-7,10-dioxatricyclo[4.3.2.01,6]undecan-8-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 226.2
[M+Na]+ 557.19342 231.5
[M-H]- 533.19692 241.5
[M+NH4]+ 552.23802 230.0
[M+K]+ 573.16736 231.2
[M+H-H2O]+ 517.20146 209.8
[M+HCOO]- 579.20240 235.8
[M+CH3COO]- 593.21805 232.5
[M+Na-2H]- 555.17887 226.7
[M]+ 534.20365 232.7
[M]- 534.20475 232.7
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.