CID 44257040

6,7-dihydroxy-5,4'-dimethoxy-flavylium

Structural Information

Molecular Formula
C17H17O5
SMILES
COC1=CC=C(C=C1)C2=[O+]C3=CC(C(=C(C3C=C2)OC)O)O
InChI
InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)14-8-7-12-15(22-14)9-13(18)16(19)17(12)21-2/h3-9,12-13,18H,1-2H3/p+1
InChIKey
XPZAWRNPMRAKDD-UHFFFAOYSA-O
Compound name
5-methoxy-2-(4-methoxyphenyl)-4a,7-dihydrochromen-1-ium-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

301.1076 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11488 169.9
[M+Na]+ 324.09682 178.4
[M-H]- 300.10032 176.6
[M+NH4]+ 319.14142 183.4
[M+K]+ 340.07076 170.5
[M+H-H2O]+ 284.10486 164.8
[M+HCOO]- 346.10580 188.1
[M+CH3COO]- 360.12145 193.9
[M+Na-2H]- 322.08227 177.2
[M]+ 301.10705 172.2
[M]- 301.10815 172.2
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