PubChemLite - 2,7,7-trimethyl-4-[5-methyl-2-(methylsulfanyl)-3-thienyl]-n-(6-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide (C25H29N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=C1)NC(=O)C2=C(NC3=C(C2C4=C(SC(=C4)C)SC)C(=O)CC(C3)(C)C)C

InChI

InChI=1S/C25H29N3O2S2/c1-13-8-7-9-19(26-13)28-23(30)20-15(3)27-17-11-25(4,5)12-18(29)22(17)21(20)16-10-14(2)32-24(16)31-6/h7-10,21,27H,11-12H2,1-6H3,(H,26,28,30)

InChIKey

YAAQPGJICLSPND-UHFFFAOYSA-N

Compound name

2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

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]+	468.17738	207.8
[M+Na]+	490.15932	215.9
[M-H]-	466.16282	213.9
[M+NH4]+	485.20392	218.7
[M+K]+	506.13326	207.7
[M+H-H2O]+	450.16736	200.8
[M+HCOO]-	512.16830	212.5
[M+CH3COO]-	526.18395	215.1
[M+Na-2H]-	488.14477	203.5
[M]+	467.16955	210.3
[M]-	467.17065	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.17738

207.8

[M+Na]+

490.15932

215.9

[M-H]-

466.16282

213.9

[M+NH4]+

485.20392

218.7

[M+K]+

506.13326

207.7

[M+H-H2O]+

450.16736

200.8

[M+HCOO]-

512.16830

212.5

[M+CH3COO]-

526.18395

215.1

[M+Na-2H]-

488.14477

203.5

[M]+

467.16955

210.3

[M]-

467.17065

210.3

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

2,7,7-trimethyl-4-[5-methyl-2-(methylsulfanyl)-3-thienyl]-n-(6-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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