PubChemLite - N'-[8-cyclopentyl-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 (C26H33FN6O5)

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)C4CCCC4

InChI

InChI=1S/C26H33FN6O5/c1-30(2)25(37)26(38)31(3)19-15-32(18-6-4-5-7-18)12-13-33-22(19)29-20(21(34)24(33)36)23(35)28-14-16-8-10-17(27)11-9-16/h8-11,18-19,34H,4-7,12-15H2,1-3H3,(H,28,35)

InChIKey

WSHWHCQKBIGTQY-UHFFFAOYSA-N

Compound name

N'-[8-cyclopentyl-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]+	529.25691	222.9
[M+Na]+	551.23885	224.3
[M-H]-	527.24235	230.8
[M+NH4]+	546.28345	226.4
[M+K]+	567.21279	227.9
[M+H-H2O]+	511.24689	210.4
[M+HCOO]-	573.24783	235.5
[M+CH3COO]-	587.26348	255.3
[M+Na-2H]-	549.22430	217.4
[M]+	528.24908	218.7
[M]-	528.25018	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.25691

222.9

[M+Na]+

551.23885

224.3

[M-H]-

527.24235

230.8

[M+NH4]+

546.28345

226.4

[M+K]+

567.21279

227.9

[M+H-H2O]+

511.24689

210.4

[M+HCOO]-

573.24783

235.5

[M+CH3COO]-

587.26348

255.3

[M+Na-2H]-

549.22430

217.4

[M]+

528.24908

218.7

[M]-

528.25018

218.7

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

N'-[8-cyclopentyl-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

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