PubChemLite - Bdbm2049 (C20H19N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H19N5O3/c1-3-25-18-16(20(26)23(2)17-5-4-8-21-19(17)25)11-14(12-22-18)13-28-15-6-9-24(27)10-7-15/h4-12H,3,13H2,1-2H3

InChIKey

PGICMOMWBVXUKZ-UHFFFAOYSA-N

Compound name

2-ethyl-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]+	378.15608	197.3
[M+Na]+	400.13802	206.1
[M-H]-	376.14152	199.9
[M+NH4]+	395.18262	203.1
[M+K]+	416.11196	199.2
[M+H-H2O]+	360.14606	188.4
[M+HCOO]-	422.14700	209.8
[M+CH3COO]-	436.16265	212.3
[M+Na-2H]-	398.12347	203.9
[M]+	377.14825	195.1
[M]-	377.14935	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.15608

197.3

[M+Na]+

400.13802

206.1

[M-H]-

376.14152

199.9

[M+NH4]+

395.18262

203.1

[M+K]+

416.11196

199.2

[M+H-H2O]+

360.14606

188.4

[M+HCOO]-

422.14700

209.8

[M+CH3COO]-

436.16265

212.3

[M+Na-2H]-

398.12347

203.9

[M]+

377.14825

195.1

[M]-

377.14935

195.1

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

Bdbm2049

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe