PubChemLite - Schembl12167787 (C31H44N6O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCNCC(=O)NC2=CC=C(C=C2)OC3=CC=CC4=C3N(CCC4)C(=O)CNCCN5CCCC5

InChI

InChI=1S/C31H44N6O3/c38-29(23-32-14-21-35-16-1-2-17-35)34-26-10-12-27(13-11-26)40-28-9-5-7-25-8-6-20-37(31(25)28)30(39)24-33-15-22-36-18-3-4-19-36/h5,7,9-13,32-33H,1-4,6,8,14-24H2,(H,34,38)

InChIKey

XGDSIOFQDDPTDN-UHFFFAOYSA-N

Compound name

2-(2-pyrrolidin-1-ylethylamino)-N-[4-[[1-[2-(2-pyrrolidin-1-ylethylamino)acetyl]-3,4-dihydro-2H-quinolin-8-yl]oxy]phenyl]acetamide

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]+	549.35478	224.1
[M+Na]+	571.33672	219.6
[M-H]-	547.34022	230.9
[M+NH4]+	566.38132	226.5
[M+K]+	587.31066	214.4
[M+H-H2O]+	531.34476	211.0
[M+HCOO]-	593.34570	236.1
[M+CH3COO]-	607.36135	255.3
[M+Na-2H]-	569.32217	219.1
[M]+	548.34695	218.0
[M]-	548.34805	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.35478

224.1

[M+Na]+

571.33672

219.6

[M-H]-

547.34022

230.9

[M+NH4]+

566.38132

226.5

[M+K]+

587.31066

214.4

[M+H-H2O]+

531.34476

211.0

[M+HCOO]-

593.34570

236.1

[M+CH3COO]-

607.36135

255.3

[M+Na-2H]-

569.32217

219.1

[M]+

548.34695

218.0

[M]-

548.34805

218.0

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

Schembl12167787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe