PubChemLite - Schembl2206574 (C23H27FN6O6)

Structural Information

Molecular Formula

SMILES

CC(=O)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/C23H27FN6O6/c1-13(31)29-9-10-30-19(16(12-29)28(4)23(36)22(35)27(2)3)26-17(18(32)21(30)34)20(33)25-11-14-5-7-15(24)8-6-14/h5-8,16,32H,9-12H2,1-4H3,(H,25,33)

InChIKey

QCSOSADXVIDYDX-UHFFFAOYSA-N

Compound name

N'-[8-acetyl-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]+	503.20488	212.9
[M+Na]+	525.18682	216.6
[M-H]-	501.19032	218.6
[M+NH4]+	520.23142	216.3
[M+K]+	541.16076	222.6
[M+H-H2O]+	485.19486	201.1
[M+HCOO]-	547.19580	226.9
[M+CH3COO]-	561.21145	252.3
[M+Na-2H]-	523.17227	210.2
[M]+	502.19705	212.2
[M]-	502.19815	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20488

212.9

[M+Na]+

525.18682

216.6

[M-H]-

501.19032

218.6

[M+NH4]+

520.23142

216.3

[M+K]+

541.16076

222.6

[M+H-H2O]+

485.19486

201.1

[M+HCOO]-

547.19580

226.9

[M+CH3COO]-

561.21145

252.3

[M+Na-2H]-

523.17227

210.2

[M]+

502.19705

212.2

[M]-

502.19815

212.2

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

Schembl2206574

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe