PubChemLite - 312266-40-3 (C28H28N4OS)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C5=C(S4)CCCCC5)C#N)N)C#N

InChI

InChI=1S/C28H28N4OS/c1-2-17-11-13-18(14-12-17)25-21(16-30)27(31)32(22-8-6-9-23(33)26(22)25)28-20(15-29)19-7-4-3-5-10-24(19)34-28/h11-14,25H,2-10,31H2,1H3

InChIKey

YRNMWOAWPRSULP-UHFFFAOYSA-N

Compound name

2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

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]+	469.20568	220.3
[M+Na]+	491.18762	230.0
[M-H]-	467.19112	226.0
[M+NH4]+	486.23222	227.0
[M+K]+	507.16156	220.6
[M+H-H2O]+	451.19566	205.0
[M+HCOO]-	513.19660	222.6
[M+CH3COO]-	527.21225	222.7
[M+Na-2H]-	489.17307	213.5
[M]+	468.19785	209.0
[M]-	468.19895	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.20568

220.3

[M+Na]+

491.18762

230.0

[M-H]-

467.19112

226.0

[M+NH4]+

486.23222

227.0

[M+K]+

507.16156

220.6

[M+H-H2O]+

451.19566

205.0

[M+HCOO]-

513.19660

222.6

[M+CH3COO]-

527.21225

222.7

[M+Na-2H]-

489.17307

213.5

[M]+

468.19785

209.0

[M]-

468.19895

209.0

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

312266-40-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe