CID 85102142

Romucosine d

Structural Information

Molecular Formula

C₂₁H₂₃NO₅

SMILES

COC1=CC2=C(CC3C4=C2C(=C(C=C4CCN3C(=O)OC)OC)OC)C=C1

InChI

InChI=1S/C21H23NO5/c1-24-14-6-5-12-9-16-18-13(7-8-22(16)21(23)27-4)10-17(25-2)20(26-3)19(18)15(12)11-14/h5-6,10-11,16H,7-9H2,1-4H3

InChIKey

GIUSYZFFMYWEAY-UHFFFAOYSA-N

Compound name

methyl 1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 369.15762 Da
Monoisotopic Mass: 3.3
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]+	370.164896	187.3
[M+Na]+	392.146838	194.6
[M-H]-	368.150344	191.0
[M+NH4]+	387.191443	201.7
[M+K]+	408.120778	191.9
[M+H-H2O]+	352.154880	177.9
[M+HCOO]-	414.155821	200.9
[M+CH3COO]-	428.171471	221.7
[M+Na-2H]-	390.132286	190.6
[M]+	369.15707142	193.2
[M]-	369.15816858	193.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.