CID 102003359

Margrapine b

Structural Information

Molecular Formula

C₂₂H₂₅NO₇

SMILES

CC1(C(O1)C(C2=C(C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)OC)C)O)OC)O)C

InChI

InChI=1S/C22H25NO7/c1-22(2)21(30-22)19(26)15-13(28-5)9-11(24)14-17(15)23(3)16-10(18(14)25)7-8-12(27-4)20(16)29-6/h7-9,19,21,24,26H,1-6H3

InChIKey

IPKWOZPFADULKT-UHFFFAOYSA-N

Compound name

4-[(3,3-dimethyloxiran-2-yl)-hydroxymethyl]-1-hydroxy-3,5,6-trimethoxy-10-methylacridin-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 415.16312 Da
Monoisotopic Mass: 2.7
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]+	416.170396	199.5
[M+Na]+	438.152338	212.9
[M-H]-	414.155844	206.9
[M+NH4]+	433.196943	206.5
[M+K]+	454.126278	210.0
[M+H-H2O]+	398.160380	191.8
[M+HCOO]-	460.161321	214.5
[M+CH3COO]-	474.176971	229.4
[M+Na-2H]-	436.137786	201.8
[M]+	415.16257142	213.8
[M]-	415.16366858	213.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.