PubChemLite - Chembl3542410 (C20H17N3O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCOC1=O)CC2=CC3=C(C=C2)OC4=CC=CC5=C4C3=NNC5=O

InChI

InChI=1S/C20H17N3O4/c24-17-6-7-23(8-9-26-17)11-12-4-5-15-14(10-12)19-18-13(20(25)22-21-19)2-1-3-16(18)27-15/h1-5,10H,6-9,11H2,(H,22,25)

InChIKey

LWSLDMCDFCONCL-UHFFFAOYSA-N

Compound name

4-[(7-oxo-1,4-oxazepan-4-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-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]+	364.12920	185.9
[M+Na]+	386.11114	194.0
[M-H]-	362.11464	191.5
[M+NH4]+	381.15574	193.5
[M+K]+	402.08508	193.4
[M+H-H2O]+	346.11918	175.2
[M+HCOO]-	408.12012	195.3
[M+CH3COO]-	422.13577	194.2
[M+Na-2H]-	384.09659	191.9
[M]+	363.12137	183.4
[M]-	363.12247	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.12920

185.9

[M+Na]+

386.11114

194.0

[M-H]-

362.11464

191.5

[M+NH4]+

381.15574

193.5

[M+K]+

402.08508

193.4

[M+H-H2O]+

346.11918

175.2

[M+HCOO]-

408.12012

195.3

[M+CH3COO]-

422.13577

194.2

[M+Na-2H]-

384.09659

191.9

[M]+

363.12137

183.4

[M]-

363.12247

183.4

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

Chembl3542410

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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