CID 49776866

Butyl 2-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-5-yl]acetate

Structural Information

Molecular Formula
C21H20O6
SMILES
CCCCOC(=O)CC1=C2C(=CC(=C1)O)OC(=CC2=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C21H20O6/c1-2-3-8-26-20(25)10-14-9-16(23)11-19-21(14)17(24)12-18(27-19)13-4-6-15(22)7-5-13/h4-7,9,11-12,22-23H,2-3,8,10H2,1H3
InChIKey
QVQDZOTUVIMWTR-UHFFFAOYSA-N
Compound name
butyl 2-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.12598 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 185.4
[M+Na]+ 391.11520 193.6
[M-H]- 367.11870 191.6
[M+NH4]+ 386.15980 196.2
[M+K]+ 407.08914 190.5
[M+H-H2O]+ 351.12324 176.8
[M+HCOO]- 413.12418 203.5
[M+CH3COO]- 427.13983 213.7
[M+Na-2H]- 389.10065 188.2
[M]+ 368.12543 191.0
[M]- 368.12653 191.0
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.