65023-15-6 (C25H30N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNCC(COC2=C3CCC(=O)NC3=C(C=C2)OCC#C)O)OC

InChI

InChI=1S/C25H30N2O6/c1-4-13-32-22-9-8-20(19-6-10-24(29)27-25(19)22)33-16-18(28)15-26-12-11-17-5-7-21(30-2)23(14-17)31-3/h1,5,7-9,14,18,26,28H,6,10-13,15-16H2,2-3H3,(H,27,29)

InChIKey

IECHFDQQFHBVTC-UHFFFAOYSA-N

Compound name

5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one

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]+	455.217676	207.6
[M+Na]+	477.199618	213.3
[M-H]-	453.203124	207.4
[M+NH4]+	472.244223	212.7
[M+K]+	493.173558	206.5
[M+H-H2O]+	437.207660	191.9
[M+HCOO]-	499.208601	216.6
[M+CH3COO]-	513.224251	236.0
[M+Na-2H]-	475.185066	205.6
[M]+	454.20985142	204.6
[M]-	454.21094858	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.217676

207.6

[M+Na]+

477.199618

213.3

[M-H]-

453.203124

207.4

[M+NH4]+

472.244223

212.7

[M+K]+

493.173558

206.5

[M+H-H2O]+

437.207660

191.9

[M+HCOO]-

499.208601

216.6

[M+CH3COO]-

513.224251

236.0

[M+Na-2H]-

475.185066

205.6

[M]+

454.20985142

204.6

[M]-

454.21094858

204.6

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

65023-15-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe