CID 54688892

Hydroxycoumarin deriv. 33

Structural Information

Molecular Formula

C₂₁H₂₂O₅

SMILES

COC1=CC2=C(C=C1)C(=C(C(=O)O2)CCCCC3=CC=CC=C3OC)O

InChI

InChI=1S/C21H22O5/c1-24-15-11-12-16-19(13-15)26-21(23)17(20(16)22)9-5-3-7-14-8-4-6-10-18(14)25-2/h4,6,8,10-13,22H,3,5,7,9H2,1-2H3

InChIKey

QMEBQZSYMFVDNH-UHFFFAOYSA-N

Compound name

4-hydroxy-7-methoxy-3-[4-(2-methoxyphenyl)butyl]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 354.14673 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	355.154006	183.5
[M+Na]+	377.135948	192.3
[M-H]-	353.139454	191.0
[M+NH4]+	372.180553	195.8
[M+K]+	393.109888	189.3
[M+H-H2O]+	337.143990	174.6
[M+HCOO]-	399.144931	203.8
[M+CH3COO]-	413.160581	214.0
[M+Na-2H]-	375.121396	187.7
[M]+	354.14618142	190.8
[M]-	354.14727858	190.8

Literature stripe

literature stripe

Patent stripe

patents stripe