PubChemLite - Chembl1223325 (C26H20NO5)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC(=O)C6=CC=CC=C6

InChI

InChI=1S/C26H20NO5/c1-29-22-8-7-17-11-21-19-13-24-23(30-15-31-24)12-18(19)9-10-27(21)14-20(17)25(22)32-26(28)16-5-3-2-4-6-16/h2-8,11-14H,9-10,15H2,1H3/q+1

InChIKey

OUUPORLAIMDZBG-UHFFFAOYSA-N

Compound name

(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) benzoate

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]+	427.14144	201.9
[M+Na]+	449.12338	209.0
[M-H]-	425.12688	211.9
[M+NH4]+	444.16798	212.0
[M+K]+	465.09732	200.7
[M+H-H2O]+	409.13142	193.6
[M+HCOO]-	471.13236	214.3
[M+CH3COO]-	485.14801	210.5
[M+Na-2H]-	447.10883	208.0
[M]+	426.13361	205.0
[M]-	426.13471	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.14144

201.9

[M+Na]+

449.12338

209.0

[M-H]-

425.12688

211.9

[M+NH4]+

444.16798

212.0

[M+K]+

465.09732

200.7

[M+H-H2O]+

409.13142

193.6

[M+HCOO]-

471.13236

214.3

[M+CH3COO]-

485.14801

210.5

[M+Na-2H]-

447.10883

208.0

[M]+

426.13361

205.0

[M]-

426.13471

205.0

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

Chembl1223325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe