PubChemLite - 312315-90-5 (C28H28FN3O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)N3C4=C(C(C(=C3N)C#N)C5=CC=C(C=C5)F)C(=O)CCC4

InChI

InChI=1S/C28H28FN3O3S/c1-2-35-28(34)24-18-7-4-3-5-10-22(18)36-27(24)32-20-8-6-9-21(33)25(20)23(19(15-30)26(32)31)16-11-13-17(29)14-12-16/h11-14,23H,2-10,31H2,1H3

InChIKey

PGQVOCZLSUDGPS-UHFFFAOYSA-N

Compound name

ethyl 2-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

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]+	506.19081	228.2
[M+Na]+	528.17275	235.7
[M-H]-	504.17625	234.7
[M+NH4]+	523.21735	235.7
[M+K]+	544.14669	229.7
[M+H-H2O]+	488.18079	214.1
[M+HCOO]-	550.18173	232.8
[M+CH3COO]-	564.19738	232.4
[M+Na-2H]-	526.15820	220.8
[M]+	505.18298	219.1
[M]-	505.18408	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.19081

228.2

[M+Na]+

528.17275

235.7

[M-H]-

504.17625

234.7

[M+NH4]+

523.21735

235.7

[M+K]+

544.14669

229.7

[M+H-H2O]+

488.18079

214.1

[M+HCOO]-

550.18173

232.8

[M+CH3COO]-

564.19738

232.4

[M+Na-2H]-

526.15820

220.8

[M]+

505.18298

219.1

[M]-

505.18408

219.1

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

312315-90-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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