PubChemLite - Diacylglycerol kinase inhibitor ii (C28H25F2N3OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCN4C(=O)C5=CC=CC=C5NC4=S

InChI

InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)

InChIKey

ZCNBZFRECRPCKU-UHFFFAOYSA-N

Compound name

3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-sulfanylidene-1H-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]+	490.17592	215.7
[M+Na]+	512.15786	230.5
[M+NH4]+	507.20246	221.3
[M+K]+	528.13180	218.8
[M-H]-	488.16136	220.1
[M+Na-2H]-	510.14331	223.5
[M]+	489.16809	219.5
[M]-	489.16919	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.17592

215.7

[M+Na]+

512.15786

230.5

[M+NH4]+

507.20246

221.3

[M+K]+

528.13180

218.8

[M-H]-

488.16136

220.1

[M+Na-2H]-

510.14331

223.5

[M]+

489.16809

219.5

[M]-

489.16919

219.5

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

Diacylglycerol kinase inhibitor ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe