PubChemLite - Schembl2206768 (C22H26ClFN6O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC(=C(C=C3)F)Cl)C(C1)N(C)C(=O)C(=O)N(C)C

InChI

InChI=1S/C22H26ClFN6O5/c1-27(2)21(34)22(35)29(4)15-11-28(3)7-8-30-18(15)26-16(17(31)20(30)33)19(32)25-10-12-5-6-14(24)13(23)9-12/h5-6,9,15,31H,7-8,10-11H2,1-4H3,(H,25,32)

InChIKey

VVHDDMHDFROVSY-UHFFFAOYSA-N

Compound name

N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-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]+	509.17101	213.5
[M+Na]+	531.15295	220.0
[M-H]-	507.15645	219.3
[M+NH4]+	526.19755	218.3
[M+K]+	547.12689	224.1
[M+H-H2O]+	491.16099	201.8
[M+HCOO]-	553.16193	224.4
[M+CH3COO]-	567.17758	252.1
[M+Na-2H]-	529.13840	211.0
[M]+	508.16318	215.1
[M]-	508.16428	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.17101

213.5

[M+Na]+

531.15295

220.0

[M-H]-

507.15645

219.3

[M+NH4]+

526.19755

218.3

[M+K]+

547.12689

224.1

[M+H-H2O]+

491.16099

201.8

[M+HCOO]-

553.16193

224.4

[M+CH3COO]-

567.17758

252.1

[M+Na-2H]-

529.13840

211.0

[M]+

508.16318

215.1

[M]-

508.16428

215.1

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

Schembl2206768

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe