PubChemLite - Hydroxy-methyl-(4-methylanilino)-(4-methylphenoxy)[?]one (C31H24N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC2=CC(=C3C4=C2C(=O)C5=CC=CC=C5C4=CC(=O)N3C)OC6=CC=C(C=C6)C

InChI

InChI=1S/C31H24N2O3/c1-18-8-12-20(13-9-18)32-25-17-26(36-21-14-10-19(2)11-15-21)30-28-24(16-27(34)33(30)3)22-6-4-5-7-23(22)31(35)29(25)28/h4-17,32H,1-3H3

InChIKey

QXNNXTMGFQKMLM-UHFFFAOYSA-N

Compound name

14-methyl-10-(4-methylanilino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

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]+	473.18596	220.8
[M+Na]+	495.16790	229.9
[M-H]-	471.17140	231.1
[M+NH4]+	490.21250	229.6
[M+K]+	511.14184	222.3
[M+H-H2O]+	455.17594	206.7
[M+HCOO]-	517.17688	237.1
[M+CH3COO]-	531.19253	228.7
[M+Na-2H]-	493.15335	223.8
[M]+	472.17813	224.3
[M]-	472.17923	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.18596

220.8

[M+Na]+

495.16790

229.9

[M-H]-

471.17140

231.1

[M+NH4]+

490.21250

229.6

[M+K]+

511.14184

222.3

[M+H-H2O]+

455.17594

206.7

[M+HCOO]-

517.17688

237.1

[M+CH3COO]-

531.19253

228.7

[M+Na-2H]-

493.15335

223.8

[M]+

472.17813

224.3

[M]-

472.17923

224.3

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

Hydroxy-methyl-(4-methylanilino)-(4-methylphenoxy)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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