CID 131752532

6',7'-dihydroxybergamottin

Structural Information

Molecular Formula
C21H24O6
SMILES
C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC(C(C)(C)O)O
InChI
InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8-
InChIKey
IXZUPBUEKFXTSD-JYRVWZFOSA-N
Compound name
4-[(Z)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

44
References

237
Patents

372.1573 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 186.0
[M+Na]+ 395.14652 197.2
[M+NH4]+ 390.19112 191.2
[M+K]+ 411.12046 195.2
[M-H]- 371.15002 188.0
[M+Na-2H]- 393.13197 187.1
[M]+ 372.15675 188.1
[M]- 372.15785 188.1
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.