PubChemLite - Incb054329 (C19H16N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=C3C4=C(C=C2)NC(=O)N4[C@H](CO3)C5=CC=CC=N5

InChI

InChI=1S/C19H16N4O3/c1-10-16(11(2)26-22-10)12-6-7-14-17-18(12)25-9-15(23(17)19(24)21-14)13-5-3-4-8-20-13/h3-8,15H,9H2,1-2H3,(H,21,24)/t15-/m1/s1

InChIKey

XYLPKCDRAAYATL-OAHLLOKOSA-N

Compound name

(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-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]+	349.12953	181.4
[M+Na]+	371.11147	193.6
[M-H]-	347.11497	189.0
[M+NH4]+	366.15607	191.8
[M+K]+	387.08541	189.0
[M+H-H2O]+	331.11951	172.1
[M+HCOO]-	393.12045	196.8
[M+CH3COO]-	407.13610	192.4
[M+Na-2H]-	369.09692	183.0
[M]+	348.12170	186.4
[M]-	348.12280	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.12953

181.4

[M+Na]+

371.11147

193.6

[M-H]-

347.11497

189.0

[M+NH4]+

366.15607

191.8

[M+K]+

387.08541

189.0

[M+H-H2O]+

331.11951

172.1

[M+HCOO]-

393.12045

196.8

[M+CH3COO]-

407.13610

192.4

[M+Na-2H]-

369.09692

183.0

[M]+

348.12170

186.4

[M]-

348.12280

186.4

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

Incb054329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe