PubChemLite - N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-8-isopropyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-n,n,n'-trimethyl-oxamide (C24H31FN6O5)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCN2C(=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/C24H31FN6O5/c1-14(2)30-10-11-31-20(17(13-30)29(5)24(36)23(35)28(3)4)27-18(19(32)22(31)34)21(33)26-12-15-6-8-16(25)9-7-15/h6-9,14,17,32H,10-13H2,1-5H3,(H,26,33)

InChIKey

MNFAIGHCQSAPOV-UHFFFAOYSA-N

Compound name

N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-8-propan-2-yl-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]+	503.24128	215.6
[M+Na]+	525.22322	218.9
[M-H]-	501.22672	221.1
[M+NH4]+	520.26782	219.2
[M+K]+	541.19716	224.3
[M+H-H2O]+	485.23126	203.7
[M+HCOO]-	547.23220	228.9
[M+CH3COO]-	561.24785	254.0
[M+Na-2H]-	523.20867	212.2
[M]+	502.23345	214.7
[M]-	502.23455	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.24128

215.6

[M+Na]+

525.22322

218.9

[M-H]-

501.22672

221.1

[M+NH4]+

520.26782

219.2

[M+K]+

541.19716

224.3

[M+H-H2O]+

485.23126

203.7

[M+HCOO]-

547.23220

228.9

[M+CH3COO]-

561.24785

254.0

[M+Na-2H]-

523.20867

212.2

[M]+

502.23345

214.7

[M]-

502.23455

214.7

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-8-isopropyl-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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