CID 11143397

Millettocalyxin b

Structural Information

Molecular Formula

C₂₂H₂₀O₆

SMILES

CC(=CCOC1=C(C=C2C(=C1)C(=O)C=C(O2)C3=CC4=C(C=C3)OCO4)OC)C

InChI

InChI=1S/C22H20O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-11H,7,12H2,1-3H3

InChIKey

SGQVUQLRURNBCN-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 380.12598 Da
Monoisotopic Mass: 4.4
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]+	381.133256	189.6
[M+Na]+	403.115198	198.8
[M-H]-	379.118704	200.6
[M+NH4]+	398.159803	201.3
[M+K]+	419.089138	198.5
[M+H-H2O]+	363.123240	182.2
[M+HCOO]-	425.124181	207.4
[M+CH3COO]-	439.139831	220.0
[M+Na-2H]-	401.100646	192.8
[M]+	380.12543142	198.3
[M]-	380.12652858	198.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.