PubChemLite - 3h-naphtho[1,2,3-de]quinoline-1-carbonitrile, 2,7-dihydro-6-[[4-(2-hydroxyethyl)phenyl]amino]-3-methyl-2,7-dioxo- (C26H19N3O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C3C(=C(C=C2)NC4=CC=C(C=C4)CCO)C(=O)C5=CC=CC=C5C3=C(C1=O)C#N

InChI

InChI=1S/C26H19N3O3/c1-29-21-11-10-20(28-16-8-6-15(7-9-16)12-13-30)23-24(21)22(19(14-27)26(29)32)17-4-2-3-5-18(17)25(23)31/h2-11,28,30H,12-13H2,1H3

InChIKey

MYBHXFHNZVHDNM-UHFFFAOYSA-N

Compound name

10-[4-(2-hydroxyethyl)anilino]-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carbonitrile

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]+	422.14992	210.8
[M+Na]+	444.13186	222.9
[M-H]-	420.13536	214.8
[M+NH4]+	439.17646	220.3
[M+K]+	460.10580	211.1
[M+H-H2O]+	404.13990	194.2
[M+HCOO]-	466.14084	223.5
[M+CH3COO]-	480.15649	217.4
[M+Na-2H]-	442.11731	213.5
[M]+	421.14209	208.0
[M]-	421.14319	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.14992

210.8

[M+Na]+

444.13186

222.9

[M-H]-

420.13536

214.8

[M+NH4]+

439.17646

220.3

[M+K]+

460.10580

211.1

[M+H-H2O]+

404.13990

194.2

[M+HCOO]-

466.14084

223.5

[M+CH3COO]-

480.15649

217.4

[M+Na-2H]-

442.11731

213.5

[M]+

421.14209

208.0

[M]-

421.14319

208.0

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

3h-naphtho[1,2,3-de]quinoline-1-carbonitrile, 2,7-dihydro-6-[[4-(2-hydroxyethyl)phenyl]amino]-3-methyl-2,7-dioxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe