CID 21600021

Maculalactone h

Structural Information

Molecular Formula
C34H30O6
SMILES
C1[C@@H]([C@@]2([C@]3([C@](O3)(C(=O)O2)CC4=CC=CC=C4)[C@]([C@H]1O)(C5=CC=CC=C5)O)C(C6=CC=CC=C6)O)C7=CC=CC=C7
InChI
InChI=1S/C34H30O6/c35-28-21-27(24-15-7-2-8-16-24)33(29(36)25-17-9-3-10-18-25)34(32(28,38)26-19-11-4-12-20-26)31(40-34,30(37)39-33)22-23-13-5-1-6-14-23/h1-20,27-29,35-36,38H,21-22H2/t27-,28+,29?,31-,32-,33+,34+/m1/s1
InChIKey
NMHJQXMIRNYVEX-JEQGAVSCSA-N
Compound name
(1aS,3aS,4R,6S,7R,7aS)-1a-benzyl-6,7-dihydroxy-3a-[hydroxy(phenyl)methyl]-4,7-diphenyl-5,6-dihydro-4H-oxireno[2,3-c][1]benzofuran-2-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 215.5
[M+Na]+ 557.19342 222.5
[M-H]- 533.19692 230.1
[M+NH4]+ 552.23802 221.3
[M+K]+ 573.16736 223.1
[M+H-H2O]+ 517.20146 206.3
[M+HCOO]- 579.20240 224.5
[M+CH3COO]- 593.21805 222.5
[M+Na-2H]- 555.17887 218.4
[M]+ 534.20365 218.4
[M]- 534.20475 218.4
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.