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

literature stripe

Patent stripe

patents stripe