PubChemLite - Schembl4747159 (C23H22ClFN4O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(C=C3C(=O)N4CCOCC4)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C23H22ClFN4O5/c1-26-4-5-29-18-14(21(31)27-6-8-34-9-7-27)12-28(11-13-2-3-16(25)15(24)10-13)22(32)17(18)20(30)19(29)23(26)33/h2-3,10,12,30H,4-9,11H2,1H3

InChIKey

HNYYBRVVWBCSJF-UHFFFAOYSA-N

Compound name

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-methyl-3-(morpholine-4-carbonyl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-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]+	489.13356	216.6
[M+Na]+	511.11550	226.7
[M-H]-	487.11900	221.4
[M+NH4]+	506.16010	221.0
[M+K]+	527.08944	220.1
[M+H-H2O]+	471.12354	204.5
[M+HCOO]-	533.12448	219.8
[M+CH3COO]-	547.14013	223.1
[M+Na-2H]-	509.10095	212.2
[M]+	488.12573	218.5
[M]-	488.12683	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.13356

216.6

[M+Na]+

511.11550

226.7

[M-H]-

487.11900

221.4

[M+NH4]+

506.16010

221.0

[M+K]+

527.08944

220.1

[M+H-H2O]+

471.12354

204.5

[M+HCOO]-

533.12448

219.8

[M+CH3COO]-

547.14013

223.1

[M+Na-2H]-

509.10095

212.2

[M]+

488.12573

218.5

[M]-

488.12683

218.5

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

Schembl4747159

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe