PubChemLite - N'-[2-[(3-chloro-4-fluoro-phenyl)methylcarbamoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-n,n,n'-trimethyl-oxamide (C24H28ClFN6O5)

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)Cl)C4CC4

InChI

InChI=1S/C24H28ClFN6O5/c1-29(2)23(36)24(37)30(3)17-12-31(14-5-6-14)8-9-32-20(17)28-18(19(33)22(32)35)21(34)27-11-13-4-7-16(26)15(25)10-13/h4,7,10,14,17,33H,5-6,8-9,11-12H2,1-3H3,(H,27,34)

InChIKey

MJMZUBLHQIUGSG-UHFFFAOYSA-N

Compound name

N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-8-cyclopropyl-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]+	535.18668	217.3
[M+Na]+	557.16862	223.8
[M-H]-	533.17212	225.2
[M+NH4]+	552.21322	216.7
[M+K]+	573.14256	224.9
[M+H-H2O]+	517.17666	206.5
[M+HCOO]-	579.17760	228.1
[M+CH3COO]-	593.19325	256.0
[M+Na-2H]-	555.15407	214.2
[M]+	534.17885	220.5
[M]-	534.17995	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.18668

217.3

[M+Na]+

557.16862

223.8

[M-H]-

533.17212

225.2

[M+NH4]+

552.21322

216.7

[M+K]+

573.14256

224.9

[M+H-H2O]+

517.17666

206.5

[M+HCOO]-

579.17760

228.1

[M+CH3COO]-

593.19325

256.0

[M+Na-2H]-

555.15407

214.2

[M]+

534.17885

220.5

[M]-

534.17995

220.5

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-fluoro-phenyl)methylcarbamoyl]-8-cyclopropyl-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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