CID 198547

Gunacin

Structural Information

Molecular Formula
C17H16O8
SMILES
CC1C(C(C2=C(O1)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)OC(=O)C)O
InChI
InChI=1S/C17H16O8/c1-6-13(20)16(25-7(2)18)12-15(22)11-9(14(21)17(12)24-6)4-8(23-3)5-10(11)19/h4-6,13,16,19-20H,1-3H3
InChIKey
GEQDLVXKRXTSSY-UHFFFAOYSA-N
Compound name
(3,6-dihydroxy-8-methoxy-2-methyl-5,10-dioxo-3,4-dihydro-2H-benzo[g]chromen-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

348.0845 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09178 172.1
[M+Na]+ 371.07372 181.4
[M-H]- 347.07722 176.3
[M+NH4]+ 366.11832 185.3
[M+K]+ 387.04766 180.8
[M+H-H2O]+ 331.08176 165.8
[M+HCOO]- 393.08270 185.9
[M+CH3COO]- 407.09835 213.4
[M+Na-2H]- 369.05917 173.9
[M]+ 348.08395 177.2
[M]- 348.08505 177.2
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