CID 10767276

Maculalactone d

Structural Information

Molecular Formula
C34H30O3
SMILES
C1[C@@H]([C@@H](C2=C(C(=O)O[C@@]2([C@H]1C3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)C6=CC=CC=C6)O
InChI
InChI=1S/C34H30O3/c35-30-22-29(26-17-9-3-10-18-26)34(23-25-15-7-2-8-16-25)32(31(30)27-19-11-4-12-20-27)28(33(36)37-34)21-24-13-5-1-6-14-24/h1-20,29-31,35H,21-23H2/t29-,30+,31+,34-/m1/s1
InChIKey
VUFRSSRORSULJP-MNHGUUTPSA-N
Compound name
(4R,5S,7R,7aR)-3,7a-dibenzyl-5-hydroxy-4,7-diphenyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.21948 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.22676 223.7
[M+Na]+ 509.20870 228.6
[M-H]- 485.21220 238.4
[M+NH4]+ 504.25330 232.0
[M+K]+ 525.18264 221.5
[M+H-H2O]+ 469.21674 211.1
[M+HCOO]- 531.21768 238.8
[M+CH3COO]- 545.23333 230.7
[M+Na-2H]- 507.19415 221.6
[M]+ 486.21893 220.6
[M]- 486.22003 220.6
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.