PubChemLite - Schembl4884655 (C27H27N5O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)CNC(=O)C2=CC3=C(C=C2)N=CN=C3NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C27H27N5O3/c1-34-23-4-2-3-19(15-23)17-28-27(33)20-5-10-25-24(16-20)26(30-18-29-25)31-21-6-8-22(9-7-21)32-11-13-35-14-12-32/h2-10,15-16,18H,11-14,17H2,1H3,(H,28,33)(H,29,30,31)

InChIKey

LMCWYLWVWHVZDM-UHFFFAOYSA-N

Compound name

N-[(3-methoxyphenyl)methyl]-4-(4-morpholin-4-ylanilino)quinazoline-6-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]+	470.21868	213.2
[M+Na]+	492.20062	216.2
[M-H]-	468.20412	221.7
[M+NH4]+	487.24522	214.3
[M+K]+	508.17456	210.5
[M+H-H2O]+	452.20866	198.1
[M+HCOO]-	514.20960	227.2
[M+CH3COO]-	528.22525	218.6
[M+Na-2H]-	490.18607	217.4
[M]+	469.21085	210.4
[M]-	469.21195	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.21868

213.2

[M+Na]+

492.20062

216.2

[M-H]-

468.20412

221.7

[M+NH4]+

487.24522

214.3

[M+K]+

508.17456

210.5

[M+H-H2O]+

452.20866

198.1

[M+HCOO]-

514.20960

227.2

[M+CH3COO]-

528.22525

218.6

[M+Na-2H]-

490.18607

217.4

[M]+

469.21085

210.4

[M]-

469.21195

210.4

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

Schembl4884655

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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