PubChemLite - Schembl14034184 (C23H23ClFN5O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(C=C3N(C)C(=O)C(=O)N(C)C)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C23H23ClFN5O5/c1-26(2)22(34)23(35)28(4)15-11-29(10-12-5-6-14(25)13(24)9-12)20(32)16-17(15)30-8-7-27(3)21(33)18(30)19(16)31/h5-6,9,11,31H,7-8,10H2,1-4H3

InChIKey

RWZGBRMFOFYHBG-UHFFFAOYSA-N

Compound name

N'-[5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-methyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-trien-3-yl]-N,N,N'-trimethyloxamide

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]+	504.14446	215.7
[M+Na]+	526.12640	225.7
[M-H]-	502.12990	221.9
[M+NH4]+	521.17100	223.7
[M+K]+	542.10034	221.7
[M+H-H2O]+	486.13444	206.0
[M+HCOO]-	548.13538	227.0
[M+CH3COO]-	562.15103	251.9
[M+Na-2H]-	524.11185	212.3
[M]+	503.13663	223.5
[M]-	503.13773	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.14446

215.7

[M+Na]+

526.12640

225.7

[M-H]-

502.12990

221.9

[M+NH4]+

521.17100

223.7

[M+K]+

542.10034

221.7

[M+H-H2O]+

486.13444

206.0

[M+HCOO]-

548.13538

227.0

[M+CH3COO]-

562.15103

251.9

[M+Na-2H]-

524.11185

212.3

[M]+

503.13663

223.5

[M]-

503.13773

223.5

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

Schembl14034184

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe