PubChemLite - 309720-07-8 (C27H27N5OS)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=C(C4=C(S3)CCCCC4)C#N)N)C#N)C5=CN=CC=C5)C(=O)C1)C

InChI

InChI=1S/C27H27N5OS/c1-27(2)11-20-24(21(33)12-27)23(16-7-6-10-31-15-16)19(14-29)25(30)32(20)26-18(13-28)17-8-4-3-5-9-22(17)34-26/h6-7,10,15,23H,3-5,8-9,11-12,30H2,1-2H3

InChIKey

FGLFCLPMEPREPS-UHFFFAOYSA-N

Compound name

2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-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]+	470.20091	218.0
[M+Na]+	492.18285	228.5
[M-H]-	468.18635	222.9
[M+NH4]+	487.22745	224.9
[M+K]+	508.15679	218.8
[M+H-H2O]+	452.19089	201.5
[M+HCOO]-	514.19183	219.6
[M+CH3COO]-	528.20748	220.4
[M+Na-2H]-	490.16830	212.4
[M]+	469.19308	207.0
[M]-	469.19418	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.20091

218.0

[M+Na]+

492.18285

228.5

[M-H]-

468.18635

222.9

[M+NH4]+

487.22745

224.9

[M+K]+

508.15679

218.8

[M+H-H2O]+

452.19089

201.5

[M+HCOO]-

514.19183

219.6

[M+CH3COO]-

528.20748

220.4

[M+Na-2H]-

490.16830

212.4

[M]+

469.19308

207.0

[M]-

469.19418

207.0

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

309720-07-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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