CID 21676194

Kakkatin

Structural Information

Molecular Formula
C16H12O5
SMILES
COC1=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H12O5/c1-20-15-7-14-11(6-13(15)18)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
InChIKey
UXQHNHMMYMGPAH-UHFFFAOYSA-N
Compound name
6-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

284.06848 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 160.2
[M+Na]+ 307.05770 170.9
[M-H]- 283.06120 167.4
[M+NH4]+ 302.10230 174.8
[M+K]+ 323.03164 168.1
[M+H-H2O]+ 267.06574 152.7
[M+HCOO]- 329.06668 180.8
[M+CH3COO]- 343.08233 197.0
[M+Na-2H]- 305.04315 166.8
[M]+ 284.06793 164.2
[M]- 284.06903 164.2
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