PubChemLite - Schembl2209617 (C26H28FN5O4)

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)CC4=CC=CC=C4

InChI

InChI=1S/C26H28FN5O4/c1-17(33)31-12-13-32-24(21(16-31)30(2)15-19-6-4-3-5-7-19)29-22(23(34)26(32)36)25(35)28-14-18-8-10-20(27)11-9-18/h3-11,21,34H,12-16H2,1-2H3,(H,28,35)

InChIKey

XIBSLMGWAORLNZ-UHFFFAOYSA-N

Compound name

8-acetyl-10-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide

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]+	494.21980	218.9
[M+Na]+	516.20174	223.3
[M-H]-	492.20524	225.5
[M+NH4]+	511.24634	221.8
[M+K]+	532.17568	224.3
[M+H-H2O]+	476.20978	205.7
[M+HCOO]-	538.21072	232.3
[M+CH3COO]-	552.22637	245.8
[M+Na-2H]-	514.18719	217.9
[M]+	493.21197	215.8
[M]-	493.21307	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.21980

218.9

[M+Na]+

516.20174

223.3

[M-H]-

492.20524

225.5

[M+NH4]+

511.24634

221.8

[M+K]+

532.17568

224.3

[M+H-H2O]+

476.20978

205.7

[M+HCOO]-

538.21072

232.3

[M+CH3COO]-

552.22637

245.8

[M+Na-2H]-

514.18719

217.9

[M]+

493.21197

215.8

[M]-

493.21307

215.8

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

Schembl2209617

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe