CID 5480984

Chembl7242

Structural Information

Molecular Formula
C22H26O6
SMILES
CCCC1=CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)[C@H](C)[C@H](C)O
InChI
InChI=1S/C22H26O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-12,23,26H,6-7H2,1-5H3/t11-,12+/m1/s1
InChIKey
FCGLJCISYSOAJQ-NEPJUHHUSA-N
Compound name
5-hydroxy-6-[(2R,3S)-3-hydroxy-2-methylbutanoyl]-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

386.17294 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18022 191.3
[M+Na]+ 409.16216 199.5
[M-H]- 385.16566 195.8
[M+NH4]+ 404.20676 203.5
[M+K]+ 425.13610 198.8
[M+H-H2O]+ 369.17020 184.7
[M+HCOO]- 431.17114 202.8
[M+CH3COO]- 445.18679 222.9
[M+Na-2H]- 407.14761 192.5
[M]+ 386.17239 197.7
[M]- 386.17349 197.7
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.