PubChemLite - 72045-78-4 (C28H28N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)NC(=S)NC(=O)C(CC(C)C)N2C(=NC3=CC=CC=C3C2=O)C4=CC=CC=C4

InChI

InChI=1S/C28H28N4O2S/c1-18(2)16-24(26(33)31-28(35)29-21-13-9-10-19(3)17-21)32-25(20-11-5-4-6-12-20)30-23-15-8-7-14-22(23)27(32)34/h4-15,17-18,24H,16H2,1-3H3,(H2,29,31,33,35)

InChIKey

CWKWJTGFUIVXEP-UHFFFAOYSA-N

Compound name

4-methyl-N-[(3-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)pentanamide

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]+	485.20058	217.1
[M+Na]+	507.18252	221.2
[M-H]-	483.18602	224.0
[M+NH4]+	502.22712	221.9
[M+K]+	523.15646	214.0
[M+H-H2O]+	467.19056	205.7
[M+HCOO]-	529.19150	228.7
[M+CH3COO]-	543.20715	223.0
[M+Na-2H]-	505.16797	216.6
[M]+	484.19275	218.5
[M]-	484.19385	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.20058

217.1

[M+Na]+

507.18252

221.2

[M-H]-

483.18602

224.0

[M+NH4]+

502.22712

221.9

[M+K]+

523.15646

214.0

[M+H-H2O]+

467.19056

205.7

[M+HCOO]-

529.19150

228.7

[M+CH3COO]-

543.20715

223.0

[M+Na-2H]-

505.16797

216.6

[M]+

484.19275

218.5

[M]-

484.19385

218.5

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

72045-78-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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