CID 23244604

Promucosine

Structural Information

Molecular Formula

C₂₀H₂₁NO₅

SMILES

COC1=C(C2=C3C(CC24C=CC(=O)C=C4)N(CCC3=C1)C(=O)OC)OC

InChI

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

InChIKey

RRWYPLCSLKEVAO-UHFFFAOYSA-N

Compound name

methyl 10,11-dimethoxy-6'-oxospiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,3'-cyclohexa-1,4-diene]-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 355.14197 Da
Monoisotopic Mass: 2.4
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]+	356.149246	182.5
[M+Na]+	378.131188	190.7
[M-H]-	354.134694	187.9
[M+NH4]+	373.175793	200.6
[M+K]+	394.105128	187.4
[M+H-H2O]+	338.139230	174.6
[M+HCOO]-	400.140171	198.0
[M+CH3COO]-	414.155821	214.8
[M+Na-2H]-	376.116636	184.5
[M]+	355.14142142	186.4
[M]-	355.14251858	186.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.