361195-47-3 (C25H27N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CCCC2=O)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)NC4=CC=CC=N4

InChI

InChI=1S/C25H27N3O5/c1-14-21(25(30)28-20-10-5-6-11-26-20)22(23-16(27-14)8-7-9-17(23)29)15-12-18(31-2)24(33-4)19(13-15)32-3/h5-6,10-13,22,27H,7-9H2,1-4H3,(H,26,28,30)

InChIKey

HFJTWOKRPYXTLB-UHFFFAOYSA-N

Compound name

2-methyl-5-oxo-N-pyridin-2-yl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

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]+	450.202346	210.0
[M+Na]+	472.184288	215.4
[M-H]-	448.187794	216.2
[M+NH4]+	467.228893	215.7
[M+K]+	488.158228	210.5
[M+H-H2O]+	432.192330	198.0
[M+HCOO]-	494.193271	223.8
[M+CH3COO]-	508.208921	235.9
[M+Na-2H]-	470.169736	209.2
[M]+	449.19452142	210.6
[M]-	449.19561858	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.202346

210.0

[M+Na]+

472.184288

215.4

[M-H]-

448.187794

216.2

[M+NH4]+

467.228893

215.7

[M+K]+

488.158228

210.5

[M+H-H2O]+

432.192330

198.0

[M+HCOO]-

494.193271

223.8

[M+CH3COO]-

508.208921

235.9

[M+Na-2H]-

470.169736

209.2

[M]+

449.19452142

210.6

[M]-

449.19561858

210.6

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

361195-47-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe