PubChemLite - Schembl6703119 (C27H32ClN3O5)

Structural Information

Molecular Formula

SMILES

COCCOCCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CC[C@H](C3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H32ClN3O5/c1-35-12-13-36-11-10-31-18-24(27(34)29-15-19-2-5-21(28)6-3-19)26(33)23-14-20(4-7-25(23)31)16-30-9-8-22(32)17-30/h2-7,14,18,22,32H,8-13,15-17H2,1H3,(H,29,34)/t22-/m1/s1

InChIKey

SBUKCTCGBPYNPQ-JOCHJYFZSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-[2-(2-methoxyethoxy)ethyl]-4-oxoquinoline-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]+	514.21034	223.2
[M+Na]+	536.19228	228.3
[M-H]-	512.19578	229.3
[M+NH4]+	531.23688	229.1
[M+K]+	552.16622	221.7
[M+H-H2O]+	496.20032	212.3
[M+HCOO]-	558.20126	234.3
[M+CH3COO]-	572.21691	242.7
[M+Na-2H]-	534.17773	220.1
[M]+	513.20251	228.8
[M]-	513.20361	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.21034

223.2

[M+Na]+

536.19228

228.3

[M-H]-

512.19578

229.3

[M+NH4]+

531.23688

229.1

[M+K]+

552.16622

221.7

[M+H-H2O]+

496.20032

212.3

[M+HCOO]-

558.20126

234.3

[M+CH3COO]-

572.21691

242.7

[M+Na-2H]-

534.17773

220.1

[M]+

513.20251

228.8

[M]-

513.20361

228.8

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

Schembl6703119

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe