PubChemLite - N'-[8-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-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

CCN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C(C1)N(C)C(=O)C(=O)N(C)C

InChI

InChI=1S/C23H29FN6O5/c1-5-29-10-11-30-19(16(13-29)28(4)23(35)22(34)27(2)3)26-17(18(31)21(30)33)20(32)25-12-14-6-8-15(24)9-7-14/h6-9,16,31H,5,10-13H2,1-4H3,(H,25,32)

InChIKey

UYJOPRGJFGJVEX-UHFFFAOYSA-N

Compound name

N'-[8-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-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	213.0
[M+Na]+	511.20757	216.9
[M-H]-	487.21107	218.5
[M+NH4]+	506.25217	217.1
[M+K]+	527.18151	221.7
[M+H-H2O]+	471.21561	200.8
[M+HCOO]-	533.21655	227.5
[M+CH3COO]-	547.23220	250.4
[M+Na-2H]-	509.19302	210.8
[M]+	488.21780	212.2
[M]-	488.21890	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.22563

213.0

[M+Na]+

511.20757

216.9

[M-H]-

487.21107

218.5

[M+NH4]+

506.25217

217.1

[M+K]+

527.18151

221.7

[M+H-H2O]+

471.21561

200.8

[M+HCOO]-

533.21655

227.5

[M+CH3COO]-

547.23220

250.4

[M+Na-2H]-

509.19302

210.8

[M]+

488.21780

212.2

[M]-

488.21890

212.2

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

N'-[8-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-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