PubChemLite - Schembl2529045 (C24H31FN6O5)

Structural Information

Molecular Formula

SMILES

CCN(C1CN(CCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC(=C(C=C3)F)C)C)C(=O)C(=O)N(C)C

InChI

InChI=1S/C24H31FN6O5/c1-6-30(24(36)23(35)28(3)4)17-13-29(5)9-10-31-20(17)27-18(19(32)22(31)34)21(33)26-12-15-7-8-16(25)14(2)11-15/h7-8,11,17,32H,6,9-10,12-13H2,1-5H3,(H,26,33)

InChIKey

SHPBXZCAWIFOQJ-UHFFFAOYSA-N

Compound name

N'-ethyl-N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N-dimethyloxamide

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	217.9
[M+Na]+	525.22322	222.1
[M-H]-	501.22672	223.5
[M+NH4]+	520.26782	221.7
[M+K]+	541.19716	226.9
[M+H-H2O]+	485.23126	205.8
[M+HCOO]-	547.23220	231.9
[M+CH3COO]-	561.24785	254.4
[M+Na-2H]-	523.20867	214.5
[M]+	502.23345	217.7
[M]-	502.23455	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.24128

217.9

[M+Na]+

525.22322

222.1

[M-H]-

501.22672

223.5

[M+NH4]+

520.26782

221.7

[M+K]+

541.19716

226.9

[M+H-H2O]+

485.23126

205.8

[M+HCOO]-

547.23220

231.9

[M+CH3COO]-

561.24785

254.4

[M+Na-2H]-

523.20867

214.5

[M]+

502.23345

217.7

[M]-

502.23455

217.7

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

Schembl2529045

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe