PubChemLite - 117039-00-6 (C27H32N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SC(CN4CCCCC4)CN5CCCC5=O

InChI

InChI=1S/C27H32N4O2S/c1-20-11-13-21(14-12-20)31-26(33)23-8-3-4-9-24(23)28-27(31)34-22(18-29-15-5-2-6-16-29)19-30-17-7-10-25(30)32/h3-4,8-9,11-14,22H,2,5-7,10,15-19H2,1H3

InChIKey

VHAPJAVEYKVABI-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-2-[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one

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]+	477.23188	216.7
[M+Na]+	499.21382	221.1
[M-H]-	475.21732	223.4
[M+NH4]+	494.25842	221.4
[M+K]+	515.18776	213.0
[M+H-H2O]+	459.22186	204.3
[M+HCOO]-	521.22280	222.3
[M+CH3COO]-	535.23845	221.8
[M+Na-2H]-	497.19927	210.8
[M]+	476.22405	214.4
[M]-	476.22515	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.23188

216.7

[M+Na]+

499.21382

221.1

[M-H]-

475.21732

223.4

[M+NH4]+

494.25842

221.4

[M+K]+

515.18776

213.0

[M+H-H2O]+

459.22186

204.3

[M+HCOO]-

521.22280

222.3

[M+CH3COO]-

535.23845

221.8

[M+Na-2H]-

497.19927

210.8

[M]+

476.22405

214.4

[M]-

476.22515

214.4

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

117039-00-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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