PubChemLite - 117038-97-8 (C26H32N4O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC(CN1CCCC1=O)SC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)C

InChI

InChI=1S/C26H32N4O2S/c1-4-28(5-2)17-21(18-29-16-8-11-24(29)31)33-26-27-23-10-7-6-9-22(23)25(32)30(26)20-14-12-19(3)13-15-20/h6-7,9-10,12-15,21H,4-5,8,11,16-18H2,1-3H3

InChIKey

ZGYJSUYVZJINPA-UHFFFAOYSA-N

Compound name

2-[1-(diethylamino)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-(4-methylphenyl)quinazolin-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]+	465.23188	214.7
[M+Na]+	487.21382	220.5
[M-H]-	463.21732	222.1
[M+NH4]+	482.25842	222.5
[M+K]+	503.18776	214.0
[M+H-H2O]+	447.22186	203.7
[M+HCOO]-	509.22280	226.3
[M+CH3COO]-	523.23845	240.4
[M+Na-2H]-	485.19927	210.6
[M]+	464.22405	219.1
[M]-	464.22515	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.23188

214.7

[M+Na]+

487.21382

220.5

[M-H]-

463.21732

222.1

[M+NH4]+

482.25842

222.5

[M+K]+

503.18776

214.0

[M+H-H2O]+

447.22186

203.7

[M+HCOO]-

509.22280

226.3

[M+CH3COO]-

523.23845

240.4

[M+Na-2H]-

485.19927

210.6

[M]+

464.22405

219.1

[M]-

464.22515

219.1

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

117038-97-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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