PubChemLite - N'-[2-[(3-chloro-4-methyl-phenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6h-pyrimido[1,2-d][1,4]diazepin-10-yl]-n,n,n'-trimethyl-oxamide (C22H27ClN6O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)CNC(=O)C2=C(C(=O)N3CCNCC(C3=N2)N(C)C(=O)C(=O)N(C)C)O)Cl

InChI

InChI=1S/C22H27ClN6O5/c1-12-5-6-13(9-14(12)23)10-25-19(31)16-17(30)20(32)29-8-7-24-11-15(18(29)26-16)28(4)22(34)21(33)27(2)3/h5-6,9,15,24,30H,7-8,10-11H2,1-4H3,(H,25,31)

InChIKey

CVWQUVBJSFANEP-UHFFFAOYSA-N

Compound name

N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[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]+	491.18044	212.4
[M+Na]+	513.16238	217.6
[M-H]-	489.16588	218.0
[M+NH4]+	508.20698	217.0
[M+K]+	529.13632	221.4
[M+H-H2O]+	473.17042	201.7
[M+HCOO]-	535.17136	222.9
[M+CH3COO]-	549.18701	246.6
[M+Na-2H]-	511.14783	210.6
[M]+	490.17261	212.9
[M]-	490.17371	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.18044

212.4

[M+Na]+

513.16238

217.6

[M-H]-

489.16588

218.0

[M+NH4]+

508.20698

217.0

[M+K]+

529.13632

221.4

[M+H-H2O]+

473.17042

201.7

[M+HCOO]-

535.17136

222.9

[M+CH3COO]-

549.18701

246.6

[M+Na-2H]-

511.14783

210.6

[M]+

490.17261

212.9

[M]-

490.17371

212.9

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

N'-[2-[(3-chloro-4-methyl-phenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6h-pyrimido[1,2-d][1,4]diazepin-10-yl]-n,n,n'-trimethyl-oxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe