PubChemLite - Bta-c585 (C20H19N5O3)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C=C1)C23CN4C=CC=C4C(=O)N2CCN3C(=O)C5=CON=C5C

InChI

InChI=1S/C20H19N5O3/c1-13-5-6-15(10-21-13)20-12-23-7-3-4-17(23)19(27)25(20)9-8-24(20)18(26)16-11-28-22-14(16)2/h3-7,10-11H,8-9,12H2,1-2H3

InChIKey

KUDXTBCRESIJFH-UHFFFAOYSA-N

Compound name

4-(3-methyl-1,2-oxazole-4-carbonyl)-3-(6-methylpyridin-3-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-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	187.3
[M+Na]+	400.13802	198.0
[M-H]-	376.14152	195.1
[M+NH4]+	395.18262	200.2
[M+K]+	416.11196	194.0
[M+H-H2O]+	360.14606	177.8
[M+HCOO]-	422.14700	202.3
[M+CH3COO]-	436.16265	197.6
[M+Na-2H]-	398.12347	184.8
[M]+	377.14825	190.7
[M]-	377.14935	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.15608

187.3

[M+Na]+

400.13802

198.0

[M-H]-

376.14152

195.1

[M+NH4]+

395.18262

200.2

[M+K]+

416.11196

194.0

[M+H-H2O]+

360.14606

177.8

[M+HCOO]-

422.14700

202.3

[M+CH3COO]-

436.16265

197.6

[M+Na-2H]-

398.12347

184.8

[M]+

377.14825

190.7

[M]-

377.14935

190.7

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

Bta-c585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe