PubChemLite - Bilr 355 (C25H23N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=[N+](C5=CC=CC=C54)[O-])C

InChI

InChI=1S/C25H23N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16H,3,11,14H2,1-2H3

InChIKey

BEMBRAMZGVDPMH-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-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]+	442.18736	215.8
[M+Na]+	464.16930	232.3
[M+NH4]+	459.21390	221.4
[M+K]+	480.14324	225.7
[M-H]-	440.17280	219.8
[M+Na-2H]-	462.15475	220.4
[M]+	441.17953	219.5
[M]-	441.18063	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18736

215.8

[M+Na]+

464.16930

232.3

[M+NH4]+

459.21390

221.4

[M+K]+

480.14324

225.7

[M-H]-

440.17280

219.8

[M+Na-2H]-

462.15475

220.4

[M]+

441.17953

219.5

[M]-

441.18063

219.5

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

Bilr 355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe