CID 51136483

Compound np-016227

Structural Information

Molecular Formula

C₂₀H₂₆O₇

SMILES

CC(C)CC(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O

InChI

InChI=1S/C20H26O7/c1-11(2)8-17(22)27-19(20(3,4)24)18(23)13-9-12-6-7-16(21)26-14(12)10-15(13)25-5/h6-7,9-11,18-19,23-24H,8H2,1-5H3

InChIKey

GMMHQFAVUZIMEL-UHFFFAOYSA-N

Compound name

[1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 378.16785 Da
Monoisotopic Mass: 2.2
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]+	379.175126	186.6
[M+Na]+	401.157068	191.5
[M-H]-	377.160574	188.9
[M+NH4]+	396.201673	196.8
[M+K]+	417.131008	192.0
[M+H-H2O]+	361.165110	180.0
[M+HCOO]-	423.166051	199.5
[M+CH3COO]-	437.181701	217.4
[M+Na-2H]-	399.142516	187.1
[M]+	378.16730142	193.1
[M]-	378.16839858	193.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.