PubChemLite - Schembl4749249 (C23H22ClFN4O4)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(C=C3C(=O)N4CCCC4)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C23H22ClFN4O4/c1-26-8-9-29-18-14(21(31)27-6-2-3-7-27)12-28(11-13-4-5-16(25)15(24)10-13)22(32)17(18)20(30)19(29)23(26)33/h4-5,10,12,30H,2-3,6-9,11H2,1H3

InChIKey

JKVQXVXHLGSQTE-UHFFFAOYSA-N

Compound name

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-methyl-3-(pyrrolidine-1-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]+	473.13863	212.6
[M+Na]+	495.12057	223.4
[M-H]-	471.12407	217.8
[M+NH4]+	490.16517	221.2
[M+K]+	511.09451	215.4
[M+H-H2O]+	455.12861	202.1
[M+HCOO]-	517.12955	219.2
[M+CH3COO]-	531.14520	220.2
[M+Na-2H]-	493.10602	205.9
[M]+	472.13080	215.0
[M]-	472.13190	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.13863

212.6

[M+Na]+

495.12057

223.4

[M-H]-

471.12407

217.8

[M+NH4]+

490.16517

221.2

[M+K]+

511.09451

215.4

[M+H-H2O]+

455.12861

202.1

[M+HCOO]-

517.12955

219.2

[M+CH3COO]-

531.14520

220.2

[M+Na-2H]-

493.10602

205.9

[M]+

472.13080

215.0

[M]-

472.13190

215.0

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

Schembl4749249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe