PubChemLite - 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4h-cyclohepta[b]thiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (C29H30N4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H30N4O2S/c1-29(2)13-22-26(23(34)14-29)25(17-9-11-18(35-3)12-10-17)21(16-31)27(32)33(22)28-20(15-30)19-7-5-4-6-8-24(19)36-28/h9-12,25H,4-8,13-14,32H2,1-3H3

InChIKey

MXYZTASLLXBGPT-UHFFFAOYSA-N

Compound name

2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-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]+	499.21623	218.3
[M+Na]+	521.19817	225.4
[M+NH4]+	516.24277	219.2
[M+K]+	537.17211	213.8
[M-H]-	497.20167	211.6
[M+Na-2H]-	519.18362	216.7
[M]+	498.20840	216.8
[M]-	498.20950	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.21623

218.3

[M+Na]+

521.19817

225.4

[M+NH4]+

516.24277

219.2

[M+K]+

537.17211

213.8

[M-H]-

497.20167

211.6

[M+Na-2H]-

519.18362

216.7

[M]+

498.20840

216.8

[M]-

498.20950

216.8

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

2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4h-cyclohepta[b]thiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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