6-oxochelidonine (C20H17NO6)

Structural Information

Molecular Formula

SMILES

CN1C2C(C(CC3=CC4=C(C=C23)OCO4)O)C5=C(C1=O)C6=C(C=C5)OCO6

InChI

InChI=1S/C20H17NO6/c1-21-18-11-6-15-14(25-7-26-15)5-9(11)4-12(22)16(18)10-2-3-13-19(27-8-24-13)17(10)20(21)23/h2-3,5-6,12,16,18,22H,4,7-8H2,1H3

InChIKey

UPVAYLMWVRMHNE-UHFFFAOYSA-N

Compound name

12-hydroxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-23-one

Related CIDs

2D Structure

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]+	368.112876	178.4
[M+Na]+	390.094818	187.9
[M-H]-	366.098324	186.7
[M+NH4]+	385.139423	192.0
[M+K]+	406.068758	187.2
[M+H-H2O]+	350.102860	173.4
[M+HCOO]-	412.103801	186.3
[M+CH3COO]-	426.119451	188.9
[M+Na-2H]-	388.080266	180.4
[M]+	367.10505142	181.9
[M]-	367.10614858	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.112876

178.4

[M+Na]+

390.094818

187.9

[M-H]-

366.098324

186.7

[M+NH4]+

385.139423

192.0

[M+K]+

406.068758

187.2

[M+H-H2O]+

350.102860

173.4

[M+HCOO]-

412.103801

186.3

[M+CH3COO]-

426.119451

188.9

[M+Na-2H]-

388.080266

180.4

[M]+

367.10505142

181.9

[M]-

367.10614858

181.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

6-oxochelidonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe