PubChemLite - N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-8-phenethyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-n,n,n'-trimethyl-oxamide (C29H33FN6O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C(=O)N(C)C1CN(CCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)CCC4=CC=CC=C4

InChI

InChI=1S/C29H33FN6O5/c1-33(2)28(40)29(41)34(3)22-18-35(14-13-19-7-5-4-6-8-19)15-16-36-25(22)32-23(24(37)27(36)39)26(38)31-17-20-9-11-21(30)12-10-20/h4-12,22,37H,13-18H2,1-3H3,(H,31,38)

InChIKey

PLUCBKXEJCMCTC-UHFFFAOYSA-N

Compound name

N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-8-(2-phenylethyl)-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]+	565.25691	234.2
[M+Na]+	587.23885	236.5
[M-H]-	563.24235	241.8
[M+NH4]+	582.28345	234.5
[M+K]+	603.21279	240.1
[M+H-H2O]+	547.24689	220.5
[M+HCOO]-	609.24783	247.6
[M+CH3COO]-	623.26348	262.8
[M+Na-2H]-	585.22430	231.7
[M]+	564.24908	232.7
[M]-	564.25018	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.25691

234.2

[M+Na]+

587.23885

236.5

[M-H]-

563.24235

241.8

[M+NH4]+

582.28345

234.5

[M+K]+

603.21279

240.1

[M+H-H2O]+

547.24689

220.5

[M+HCOO]-

609.24783

247.6

[M+CH3COO]-

623.26348

262.8

[M+Na-2H]-

585.22430

231.7

[M]+

564.24908

232.7

[M]-

564.25018

232.7

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

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