PubChemLite - 117063-96-4 (C26H29ClN4O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC(CN2CCCC2=O)SC3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H29ClN4O2S/c27-19-10-12-20(13-11-19)31-25(33)22-7-2-3-8-23(22)28-26(31)34-21(17-29-14-4-1-5-15-29)18-30-16-6-9-24(30)32/h2-3,7-8,10-13,21H,1,4-6,9,14-18H2

InChIKey

UJWNLKJFYDUQOB-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-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]+	497.17726	218.2
[M+Na]+	519.15920	223.7
[M-H]-	495.16270	224.9
[M+NH4]+	514.20380	223.0
[M+K]+	535.13314	215.0
[M+H-H2O]+	479.16724	206.0
[M+HCOO]-	541.16818	219.5
[M+CH3COO]-	555.18383	223.4
[M+Na-2H]-	517.14465	212.4
[M]+	496.16943	217.8
[M]-	496.17053	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.17726

218.2

[M+Na]+

519.15920

223.7

[M-H]-

495.16270

224.9

[M+NH4]+

514.20380

223.0

[M+K]+

535.13314

215.0

[M+H-H2O]+

479.16724

206.0

[M+HCOO]-

541.16818

219.5

[M+CH3COO]-

555.18383

223.4

[M+Na-2H]-

517.14465

212.4

[M]+

496.16943

217.8

[M]-

496.17053

217.8

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

117063-96-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe