CID 168617

Herqueinone(1-)

Structural Information

Molecular Formula
C20H20O7
SMILES
C[C@@H]1C([C@@]2(C(=C3C(=CC(=O)C4=C3C(=C(C(=C4O)OC)O)C2=O)C)O1)O)(C)C
InChI
InChI=1S/C20H20O7/c1-7-6-9(21)11-12-10(7)18-20(25,19(3,4)8(2)27-18)17(24)13(12)15(23)16(26-5)14(11)22/h6,8,22-23,25H,1-5H3/t8-,20-/m1/s1
InChIKey
PKJJEYCUTMFGJW-ZPWHCFADSA-N
Compound name
(7aS,9R)-4,6,7a-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

372.1209 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12818 181.6
[M+Na]+ 395.11012 193.6
[M+NH4]+ 390.15472 190.5
[M+K]+ 411.08406 187.6
[M-H]- 371.11362 182.6
[M+Na-2H]- 393.09557 182.4
[M]+ 372.12035 183.8
[M]- 372.12145 183.8
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