PubChemLite - Chembl2295881 (C24H31N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)OC1CC2=C(C=CC=C2N(C)CC#CC#CC(C)(C)C)NC1=O)N

InChI

InChI=1S/C24H31N3O3/c1-16(2)21(25)23(29)30-20-15-17-18(26-22(20)28)11-10-12-19(17)27(6)14-9-7-8-13-24(3,4)5/h10-12,16,20-21H,14-15,25H2,1-6H3,(H,26,28)/t20?,21-/m0/s1

InChIKey

PZWMMNWKBCANKZ-LBAQZLPGSA-N

Compound name

[5-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-3-yl] (2S)-2-amino-3-methylbutanoate

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]+	410.24382	206.4
[M+Na]+	432.22576	212.2
[M-H]-	408.22926	205.9
[M+NH4]+	427.27036	212.0
[M+K]+	448.19970	206.3
[M+H-H2O]+	392.23380	190.8
[M+HCOO]-	454.23474	208.1
[M+CH3COO]-	468.25039	241.1
[M+Na-2H]-	430.21121	200.2
[M]+	409.23599	196.1
[M]-	409.23709	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.24382

206.4

[M+Na]+

432.22576

212.2

[M-H]-

408.22926

205.9

[M+NH4]+

427.27036

212.0

[M+K]+

448.19970

206.3

[M+H-H2O]+

392.23380

190.8

[M+HCOO]-

454.23474

208.1

[M+CH3COO]-

468.25039

241.1

[M+Na-2H]-

430.21121

200.2

[M]+

409.23599

196.1

[M]-

409.23709

196.1

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

Chembl2295881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe