PubChemLite - Schembl6702172 (C30H27FN4O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)F)C5=CC6=C(C=C5)NC=C6

InChI

InChI=1S/C30H27FN4O3/c31-23-4-1-20(2-5-23)17-33-30(37)26-19-35(24-6-7-27-22(16-24)9-10-32-27)28-8-3-21(15-25(28)29(26)36)18-34-11-13-38-14-12-34/h1-10,15-16,19,32H,11-14,17-18H2,(H,33,37)

InChIKey

CQLSKBQZZUARAI-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-1-(1H-indol-5-yl)-6-(morpholin-4-ylmethyl)-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]+	511.21401	223.1
[M+Na]+	533.19595	229.1
[M-H]-	509.19945	231.2
[M+NH4]+	528.24055	225.4
[M+K]+	549.16989	220.9
[M+H-H2O]+	493.20399	208.6
[M+HCOO]-	555.20493	234.3
[M+CH3COO]-	569.22058	228.4
[M+Na-2H]-	531.18140	222.5
[M]+	510.20618	220.4
[M]-	510.20728	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.21401

223.1

[M+Na]+

533.19595

229.1

[M-H]-

509.19945

231.2

[M+NH4]+

528.24055

225.4

[M+K]+

549.16989

220.9

[M+H-H2O]+

493.20399

208.6

[M+HCOO]-

555.20493

234.3

[M+CH3COO]-

569.22058

228.4

[M+Na-2H]-

531.18140

222.5

[M]+

510.20618

220.4

[M]-

510.20728

220.4

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

Schembl6702172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe