CID 11799629

Maculalactone e

Structural Information

Molecular Formula
C34H30O4
SMILES
C1[C@@H]([C@@]2(C(=C(C(=O)O2)CC3=CC=CC=C3)[C@]([C@H]1O)(C4=CC=CC=C4)O)CC5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C34H30O4/c35-30-22-29(26-17-9-3-10-18-26)33(23-25-15-7-2-8-16-25)31(34(30,37)27-19-11-4-12-20-27)28(32(36)38-33)21-24-13-5-1-6-14-24/h1-20,29-30,35,37H,21-23H2/t29-,30+,33-,34-/m1/s1
InChIKey
NQTOOGBFGKMSCH-GBWWDHKLSA-N
Compound name
(4S,5S,7R,7aR)-3,7a-dibenzyl-4,5-dihydroxy-4,7-diphenyl-6,7-dihydro-5H-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

502.21442 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.22170 226.6
[M+Na]+ 525.20364 232.2
[M-H]- 501.20714 240.5
[M+NH4]+ 520.24824 235.6
[M+K]+ 541.17758 225.5
[M+H-H2O]+ 485.21168 214.0
[M+HCOO]- 547.21262 240.5
[M+CH3COO]- 561.22827 233.4
[M+Na-2H]- 523.18909 225.6
[M]+ 502.21387 223.9
[M]- 502.21497 223.9
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

patents stripe