PubChemLite - Bdbm2050 (C20H18FN5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)COC4=CC=[N+](C=C4)[O-])C

InChI

InChI=1S/C20H18FN5O3/c1-3-26-18-15(20(27)24(2)16-4-5-17(21)23-19(16)26)10-13(11-22-18)12-29-14-6-8-25(28)9-7-14/h4-11H,3,12H2,1-2H3

InChIKey

YVMOAVJHQOOGCA-UHFFFAOYSA-N

Compound name

2-ethyl-5-fluoro-9-methyl-13-[(1-oxidopyridin-1-ium-4-yl)oxymethyl]-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]+	396.14665	199.4
[M+Na]+	418.12859	209.1
[M-H]-	394.13209	201.1
[M+NH4]+	413.17319	204.8
[M+K]+	434.10253	201.9
[M+H-H2O]+	378.13663	189.8
[M+HCOO]-	440.13757	210.9
[M+CH3COO]-	454.15322	215.8
[M+Na-2H]-	416.11404	205.0
[M]+	395.13882	196.8
[M]-	395.13992	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.14665

199.4

[M+Na]+

418.12859

209.1

[M-H]-

394.13209

201.1

[M+NH4]+

413.17319

204.8

[M+K]+

434.10253

201.9

[M+H-H2O]+

378.13663

189.8

[M+HCOO]-

440.13757

210.9

[M+CH3COO]-

454.15322

215.8

[M+Na-2H]-

416.11404

205.0

[M]+

395.13882

196.8

[M]-

395.13992

196.8

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

Bdbm2050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe