CID 131752126

Romucosine a

Structural Information

Molecular Formula

C₁₉H₁₉NO₄

SMILES

COC1=C(C=C2CCN(C3C2=C1C4=CC=CC=C4C3)C(=O)OC)O

InChI

InChI=1S/C19H19NO4/c1-23-18-15(21)10-12-7-8-20(19(22)24-2)14-9-11-5-3-4-6-13(11)17(18)16(12)14/h3-6,10,14,21H,7-9H2,1-2H3

InChIKey

WMSBEBIDBZELHC-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-1-methoxy-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: 325.1314 Da
Monoisotopic Mass: 3.0
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]+	326.138676	175.0
[M+Na]+	348.120618	182.3
[M-H]-	324.124124	177.5
[M+NH4]+	343.165223	190.4
[M+K]+	364.094558	178.3
[M+H-H2O]+	308.128660	166.4
[M+HCOO]-	370.129601	187.8
[M+CH3COO]-	384.145251	184.7
[M+Na-2H]-	346.106066	179.6
[M]+	325.13085142	176.7
[M]-	325.13194858	176.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.