CID 85152868

Romucosine c

Structural Information

Molecular Formula

C₂₀H₂₁NO₅

SMILES

COC1=C(C2=C3C(CC4=C2C=C(C=C4)O)N(CCC3=C1)C(=O)OC)OC

InChI

InChI=1S/C20H21NO5/c1-24-16-9-12-6-7-21(20(23)26-3)15-8-11-4-5-13(22)10-14(11)18(17(12)15)19(16)25-2/h4-5,9-10,15,22H,6-8H2,1-3H3

InChIKey

ILKYEDYPZACASH-UHFFFAOYSA-N

Compound name

methyl 10-hydroxy-1,2-dimethoxy-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: 355.14197 Da
Monoisotopic Mass: 2.9
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]+	356.149246	182.8
[M+Na]+	378.131188	190.2
[M-H]-	354.134694	185.3
[M+NH4]+	373.175793	197.1
[M+K]+	394.105128	186.9
[M+H-H2O]+	338.139230	174.0
[M+HCOO]-	400.140171	195.3
[M+CH3COO]-	414.155821	216.6
[M+Na-2H]-	376.116636	186.3
[M]+	355.14142142	186.7
[M]-	355.14251858	186.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.