CID 15668

Phloraspine

Structural Information

Molecular Formula

C₂₃H₂₈O₈

SMILES

CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)O

InChI

InChI=1S/C23H28O8/c1-5-7-14(24)18-16(26)10-17(31-4)12(22(18)29)9-13-20(27)11(3)21(28)19(23(13)30)15(25)8-6-2/h10,26-30H,5-9H2,1-4H3

InChIKey

ZMGUIBLJRFUNEX-UHFFFAOYSA-N

Compound name

1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 432.1784 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]+	433.185676	200.1
[M+Na]+	455.167618	206.9
[M-H]-	431.171124	201.2
[M+NH4]+	450.212223	207.2
[M+K]+	471.141558	203.8
[M+H-H2O]+	415.175660	192.7
[M+HCOO]-	477.176601	213.3
[M+CH3COO]-	491.192251	227.1
[M+Na-2H]-	453.153066	193.3
[M]+	432.17785142	205.7
[M]-	432.17894858	205.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe