PubChemLite - 16-hydroxy-15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one (C20H19NO6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1O)C5=C(C=C4)OCO5)OCO3

InChI

InChI=1S/C20H19NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(22)6-12-2-3-15-19(27-10-24-15)18(12)20(21)23/h2-3,7-8,20,23H,4-6,9-10H2,1H3

InChIKey

PDFKSGBOVFZOGL-UHFFFAOYSA-N

Compound name

16-hydroxy-15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-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]+	370.12853	177.4
[M+Na]+	392.11047	186.2
[M-H]-	368.11397	182.7
[M+NH4]+	387.15507	187.5
[M+K]+	408.08441	187.2
[M+H-H2O]+	352.11851	176.5
[M+HCOO]-	414.11945	187.1
[M+CH3COO]-	428.13510	187.4
[M+Na-2H]-	390.09592	178.8
[M]+	369.12070	178.9
[M]-	369.12180	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.12853

177.4

[M+Na]+

392.11047

186.2

[M-H]-

368.11397

182.7

[M+NH4]+

387.15507

187.5

[M+K]+

408.08441

187.2

[M+H-H2O]+

352.11851

176.5

[M+HCOO]-

414.11945

187.1

[M+CH3COO]-

428.13510

187.4

[M+Na-2H]-

390.09592

178.8

[M]+

369.12070

178.9

[M]-

369.12180

178.9

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

16-hydroxy-15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe