PubChemLite - Schembl5746048 (C26H22ClN5O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(N=C(C=C2)Cl)N(C3=C(C1=O)C=C(C=N3)CCOC4=CC=[N+](C5=CC=CC=C54)[O-])C6CC6

InChI

InChI=1S/C26H22ClN5O3/c1-30-21-8-9-23(27)29-25(21)32(17-6-7-17)24-19(26(30)33)14-16(15-28-24)11-13-35-22-10-12-31(34)20-5-3-2-4-18(20)22/h2-5,8-10,12,14-15,17H,6-7,11,13H2,1H3

InChIKey

WROOCTYETNEWRS-UHFFFAOYSA-N

Compound name

5-chloro-2-cyclopropyl-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]+	488.14838	228.0
[M+Na]+	510.13032	238.3
[M-H]-	486.13382	232.6
[M+NH4]+	505.17492	226.9
[M+K]+	526.10426	228.4
[M+H-H2O]+	470.13836	217.8
[M+HCOO]-	532.13930	234.1
[M+CH3COO]-	546.15495	232.0
[M+Na-2H]-	508.11577	231.2
[M]+	487.14055	228.7
[M]-	487.14165	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.14838

228.0

[M+Na]+

510.13032

238.3

[M-H]-

486.13382

232.6

[M+NH4]+

505.17492

226.9

[M+K]+

526.10426

228.4

[M+H-H2O]+

470.13836

217.8

[M+HCOO]-

532.13930

234.1

[M+CH3COO]-

546.15495

232.0

[M+Na-2H]-

508.11577

231.2

[M]+

487.14055

228.7

[M]-

487.14165

228.7

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

Schembl5746048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe