421573-79-7 (C27H33N3O2S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(S1)SCC)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)NC4=CC=CC(=N4)C)C

InChI

InChI=1S/C27H33N3O2S2/c1-7-17-12-18(26(34-17)33-8-2)23-22(25(32)30-21-11-9-10-15(3)28-21)16(4)29-19-13-27(5,6)14-20(31)24(19)23/h9-12,23,29H,7-8,13-14H2,1-6H3,(H,28,30,32)

InChIKey

SDRWTFFWHKHAQM-UHFFFAOYSA-N

Compound name

4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-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]+	496.208696	215.4
[M+Na]+	518.190638	222.5
[M-H]-	494.194144	221.0
[M+NH4]+	513.235243	225.2
[M+K]+	534.164578	213.9
[M+H-H2O]+	478.198680	208.0
[M+HCOO]-	540.199621	219.4
[M+CH3COO]-	554.215271	221.8
[M+Na-2H]-	516.176086	210.3
[M]+	495.20087142	218.4
[M]-	495.20196858	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.208696

215.4

[M+Na]+

518.190638

222.5

[M-H]-

494.194144

221.0

[M+NH4]+

513.235243

225.2

[M+K]+

534.164578

213.9

[M+H-H2O]+

478.198680

208.0

[M+HCOO]-

540.199621

219.4

[M+CH3COO]-

554.215271

221.8

[M+Na-2H]-

516.176086

210.3

[M]+

495.20087142

218.4

[M]-

495.20196858

218.4

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

421573-79-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe