CID 5384810

69306-85-0

Structural Information

Molecular Formula
C21H20O8
SMILES
CCCC(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC
InChI
InChI=1S/C21H20O8/c1-4-5-15(23)28-20-14(27-3)10-13(22)16-17(24)18(25)19(29-21(16)20)11-6-8-12(26-2)9-7-11/h6-10,22,25H,4-5H2,1-3H3
InChIKey
ZRKHWLRSNPTLPH-UHFFFAOYSA-N
Compound name
[3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1158 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12308 190.4
[M+Na]+ 423.10502 199.6
[M-H]- 399.10852 197.2
[M+NH4]+ 418.14962 200.1
[M+K]+ 439.07896 198.5
[M+H-H2O]+ 383.11306 181.5
[M+HCOO]- 445.11400 208.6
[M+CH3COO]- 459.12965 221.2
[M+Na-2H]- 421.09047 192.1
[M]+ 400.11525 199.7
[M]- 400.11635 199.7
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

No patent data available for this compound.