PubChemLite - Schembl5746276 (C25H23N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC=[N+](C4=CC=CC=C43)[O-])C(=O)NC5=C(C=CN=C51)C

InChI

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

InChIKey

KZGHBCVLBXHHBO-UHFFFAOYSA-N

Compound name

2-ethyl-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-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	216.9
[M+Na]+	464.16930	225.0
[M-H]-	440.17280	219.1
[M+NH4]+	459.21390	220.4
[M+K]+	480.14324	216.0
[M+H-H2O]+	424.17734	207.4
[M+HCOO]-	486.17828	225.8
[M+CH3COO]-	500.19393	223.1
[M+Na-2H]-	462.15475	222.7
[M]+	441.17953	213.7
[M]-	441.18063	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18736

216.9

[M+Na]+

464.16930

225.0

[M-H]-

440.17280

219.1

[M+NH4]+

459.21390

220.4

[M+K]+

480.14324

216.0

[M+H-H2O]+

424.17734

207.4

[M+HCOO]-

486.17828

225.8

[M+CH3COO]-

500.19393

223.1

[M+Na-2H]-

462.15475

222.7

[M]+

441.17953

213.7

[M]-

441.18063

213.7

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

Schembl5746276

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe