CID 71481658

Penilactone a

Structural Information

Molecular Formula
C25H26O9
SMILES
C[C@@H]1[C@]2([C@](CC3=C(O2)C(=CC(=C3O)C(=O)C)C)(C(=O)O1)CC4=C(C(=CC(=C4O)C(=O)C)C)O)O
InChI
InChI=1S/C25H26O9/c1-10-6-15(12(3)26)20(29)17(19(10)28)8-24-9-18-21(30)16(13(4)27)7-11(2)22(18)34-25(24,32)14(5)33-23(24)31/h6-7,14,28-30,32H,8-9H2,1-5H3/t14-,24-,25+/m1/s1
InChIKey
PJEDYQWLAZPOEC-ZIHYYHESSA-N
Compound name
(3R,3aR,9aS)-7-acetyl-9a-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3a,8-dihydroxy-3,5-dimethyl-3,9-dihydrofuro[3,4-b]chromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.15768 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.16496 205.9
[M+Na]+ 493.14690 214.9
[M-H]- 469.15040 211.7
[M+NH4]+ 488.19150 217.1
[M+K]+ 509.12084 214.4
[M+H-H2O]+ 453.15494 201.6
[M+HCOO]- 515.15588 213.7
[M+CH3COO]- 529.17153 235.9
[M+Na-2H]- 491.13235 204.5
[M]+ 470.15713 212.0
[M]- 470.15823 212.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.