PubChemLite - N'-[2-[(3-chloro-4-methyl-phenyl)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 (C23H29ClN6O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)CNC(=O)C2=C(C(=O)N3CCN(CC(C3=N2)N(C)C(=O)C(=O)N(C)C)C)O)Cl

InChI

InChI=1S/C23H29ClN6O5/c1-13-6-7-14(10-15(13)24)11-25-20(32)17-18(31)21(33)30-9-8-28(4)12-16(19(30)26-17)29(5)23(35)22(34)27(2)3/h6-7,10,16,31H,8-9,11-12H2,1-5H3,(H,25,32)

InChIKey

DBMLTMBYTFHHJE-UHFFFAOYSA-N

Compound name

N'-[2-[(3-chloro-4-methylphenyl)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]+	505.19606	216.7
[M+Na]+	527.17800	222.8
[M-H]-	503.18150	223.7
[M+NH4]+	522.22260	221.7
[M+K]+	543.15194	227.1
[M+H-H2O]+	487.18604	205.8
[M+HCOO]-	549.18698	228.2
[M+CH3COO]-	563.20263	252.4
[M+Na-2H]-	525.16345	214.1
[M]+	504.18823	219.5
[M]-	504.18933	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19606

216.7

[M+Na]+

527.17800

222.8

[M-H]-

503.18150

223.7

[M+NH4]+

522.22260

221.7

[M+K]+

543.15194

227.1

[M+H-H2O]+

487.18604

205.8

[M+HCOO]-

549.18698

228.2

[M+CH3COO]-

563.20263

252.4

[M+Na-2H]-

525.16345

214.1

[M]+

504.18823

219.5

[M]-

504.18933

219.5

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-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

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