PubChemLite - Schembl5781944 (C25H22FN5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC=CC4=C3C=CC=[N+]4[O-])C(=O)NC5=C1N=C(C=C5C)F

InChI

InChI=1S/C25H22FN5O3/c1-3-30-23-18(25(32)29-22-15(2)12-21(26)28-24(22)30)13-16(14-27-23)9-11-34-20-8-4-7-19-17(20)6-5-10-31(19)33/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,29,32)

InChIKey

AOODECRCCVJCHC-UHFFFAOYSA-N

Compound name

2-ethyl-5-fluoro-7-methyl-13-[2-(1-oxidoquinolin-1-ium-5-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]+	460.17793	219.6
[M+Na]+	482.15987	228.6
[M-H]-	458.16337	220.9
[M+NH4]+	477.20447	222.7
[M+K]+	498.13381	219.3
[M+H-H2O]+	442.16791	209.4
[M+HCOO]-	504.16885	227.6
[M+CH3COO]-	518.18450	226.6
[M+Na-2H]-	480.14532	224.3
[M]+	459.17010	216.0
[M]-	459.17120	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.17793

219.6

[M+Na]+

482.15987

228.6

[M-H]-

458.16337

220.9

[M+NH4]+

477.20447

222.7

[M+K]+

498.13381

219.3

[M+H-H2O]+

442.16791

209.4

[M+HCOO]-

504.16885

227.6

[M+CH3COO]-

518.18450

226.6

[M+Na-2H]-

480.14532

224.3

[M]+

459.17010

216.0

[M]-

459.17120

216.0

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

Schembl5781944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe