CID 10405331

Amorphaquinone

Structural Information

Molecular Formula
C18H18O7
SMILES
COC1=C(C=CC2=C1OCC(C2)C3=CC(=O)C(=C(C3=O)OC)OC)O
InChI
InChI=1S/C18H18O7/c1-22-16-12(19)5-4-9-6-10(8-25-15(9)16)11-7-13(20)17(23-2)18(24-3)14(11)21/h4-5,7,10,19H,6,8H2,1-3H3
InChIKey
PMGNYGMMSWPZPE-UHFFFAOYSA-N
Compound name
5-(7-hydroxy-8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

346.10526 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11254 175.3
[M+Na]+ 369.09448 184.1
[M-H]- 345.09798 182.9
[M+NH4]+ 364.13908 188.0
[M+K]+ 385.06842 183.2
[M+H-H2O]+ 329.10252 167.3
[M+HCOO]- 391.10346 192.8
[M+CH3COO]- 405.11911 212.9
[M+Na-2H]- 367.07993 177.6
[M]+ 346.10471 180.6
[M]- 346.10581 180.6
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