PubChemLite - N'-[2-[(4-fluoro-3-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 (C23H29FN6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H29FN6O5/c1-13-10-14(6-7-15(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

LVHCEDCNIISZSB-UHFFFAOYSA-N

Compound name

N'-[2-[(4-fluoro-3-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]+	489.22563	213.7
[M+Na]+	511.20757	218.4
[M-H]-	487.21107	219.5
[M+NH4]+	506.25217	218.0
[M+K]+	527.18151	223.4
[M+H-H2O]+	471.21561	201.8
[M+HCOO]-	533.21655	228.1
[M+CH3COO]-	547.23220	251.8
[M+Na-2H]-	509.19302	210.7
[M]+	488.21780	213.2
[M]-	488.21890	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.22563

213.7

[M+Na]+

511.20757

218.4

[M-H]-

487.21107

219.5

[M+NH4]+

506.25217

218.0

[M+K]+

527.18151

223.4

[M+H-H2O]+

471.21561

201.8

[M+HCOO]-

533.21655

228.1

[M+CH3COO]-

547.23220

251.8

[M+Na-2H]-

509.19302

210.7

[M]+

488.21780

213.2

[M]-

488.21890

213.2

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

N'-[2-[(4-fluoro-3-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

Literature stripe

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