N'-[2-[(3-chlorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-n,n,n'-trimethyl-oxamide (C22H27ClN6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

QQPCBEJDSZCOSN-UHFFFAOYSA-N

Compound name

N'-[2-[(3-chlorophenyl)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]+	491.180436	211.9
[M+Na]+	513.162378	217.5
[M-H]-	489.165884	218.6
[M+NH4]+	508.206983	217.1
[M+K]+	529.136318	221.8
[M+H-H2O]+	473.170420	200.8
[M+HCOO]-	535.171361	223.7
[M+CH3COO]-	549.187011	248.4
[M+Na-2H]-	511.147826	210.5
[M]+	490.17261142	214.0
[M]-	490.17370858	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.180436

211.9

[M+Na]+

513.162378

217.5

[M-H]-

489.165884

218.6

[M+NH4]+

508.206983

217.1

[M+K]+

529.136318

221.8

[M+H-H2O]+

473.170420

200.8

[M+HCOO]-

535.171361

223.7

[M+CH3COO]-

549.187011

248.4

[M+Na-2H]-

511.147826

210.5

[M]+

490.17261142

214.0

[M]-

490.17370858

214.0

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

N'-[2-[(3-chlorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[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