CID 6441273

Ostruthol

Structural Information

Molecular Formula
C21H22O7
SMILES
C/C=C(/C)\C(=O)O[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O
InChI
InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m1/s1
InChIKey
WXULKGXQMWVWMP-OMLDUKLJSA-N
Compound name
[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

386.13657 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.143846 189.5
[M+Na]+ 409.125788 197.1
[M-H]- 385.129294 195.4
[M+NH4]+ 404.170393 201.6
[M+K]+ 425.099728 197.2
[M+H-H2O]+ 369.133830 183.7
[M+HCOO]- 431.134771 205.5
[M+CH3COO]- 445.150421 218.0
[M+Na-2H]- 407.111236 193.1
[M]+ 386.13602142 199.3
[M]- 386.13711858 199.3
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