CID 131753054

1-methoxyphaseollin

Structural Information

Molecular Formula

C₂₁H₂₀O₅

SMILES

CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5OC)O)C

InChI

InChI=1S/C21H20O5/c1-21(2)9-8-12-16(26-21)7-5-11-14-10-24-19-13(18(14)25-17(11)12)4-6-15(22)20(19)23-3/h4-9,14,18,22H,10H2,1-3H3

InChIKey

JQFXBCOZQHXLQX-UHFFFAOYSA-N

Compound name

6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 352.13107 Da
Monoisotopic Mass: 3.5
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]+	353.138346	180.1
[M+Na]+	375.120288	190.4
[M-H]-	351.123794	188.4
[M+NH4]+	370.164893	196.6
[M+K]+	391.094228	189.1
[M+H-H2O]+	335.128330	173.1
[M+HCOO]-	397.129271	192.0
[M+CH3COO]-	411.144921	191.5
[M+Na-2H]-	373.105736	186.0
[M]+	352.13052142	185.2
[M]-	352.13161858	185.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.