PubChemLite - Schembl12151869 (C27H30FN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=NCCN2CCOCC2)C3=CC=CC=C3)C(=O)C(=O)C4=CNC5=C4C(=CC=C5)F

InChI

InChI=1S/C27H30FN5O3/c28-22-7-4-8-23-24(22)21(19-30-23)25(34)27(35)33-13-11-32(12-14-33)26(20-5-2-1-3-6-20)29-9-10-31-15-17-36-18-16-31/h1-8,19,30H,9-18H2

InChIKey

HXCKNVDVPTUOKN-UHFFFAOYSA-N

Compound name

1-(4-fluoro-1H-indol-3-yl)-2-[4-[N-(2-morpholin-4-ylethyl)-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione

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]+	492.24056	216.8
[M+Na]+	514.22250	217.7
[M-H]-	490.22600	222.4
[M+NH4]+	509.26710	217.5
[M+K]+	530.19644	211.7
[M+H-H2O]+	474.23054	202.0
[M+HCOO]-	536.23148	224.1
[M+CH3COO]-	550.24713	220.4
[M+Na-2H]-	512.20795	213.0
[M]+	491.23273	209.5
[M]-	491.23383	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.24056

216.8

[M+Na]+

514.22250

217.7

[M-H]-

490.22600

222.4

[M+NH4]+

509.26710

217.5

[M+K]+

530.19644

211.7

[M+H-H2O]+

474.23054

202.0

[M+HCOO]-

536.23148

224.1

[M+CH3COO]-

550.24713

220.4

[M+Na-2H]-

512.20795

213.0

[M]+

491.23273

209.5

[M]-

491.23383

209.5

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

Schembl12151869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe