CID 455817

3'-o-benzyl-trans-khellactone

Structural Information

Molecular Formula
C21H20O5
SMILES
CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OCC4=CC=CC=C4)C
InChI
InChI=1S/C21H20O5/c1-21(2)20(24-12-13-6-4-3-5-7-13)18(23)17-15(26-21)10-8-14-9-11-16(22)25-19(14)17/h3-11,18,20,23H,12H2,1-2H3
InChIKey
NFLMCGZVUQHVLD-UHFFFAOYSA-N
Compound name
10-hydroxy-8,8-dimethyl-9-phenylmethoxy-9,10-dihydropyrano[2,3-f]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.13107 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 181.9
[M+Na]+ 375.12029 191.3
[M-H]- 351.12379 190.9
[M+NH4]+ 370.16489 195.6
[M+K]+ 391.09423 189.4
[M+H-H2O]+ 335.12833 172.8
[M+HCOO]- 397.12927 197.9
[M+CH3COO]- 411.14492 193.1
[M+Na-2H]- 373.10574 188.7
[M]+ 352.13052 186.0
[M]- 352.13162 186.0
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.