PubChemLite - Schembl2209465 (C25H30FN7O7)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C(=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/C25H30FN7O7/c1-29(2)22(37)24(39)31(5)16-13-32(25(40)23(38)30(3)4)10-11-33-19(16)28-17(18(34)21(33)36)20(35)27-12-14-6-8-15(26)9-7-14/h6-9,16,34H,10-13H2,1-5H3,(H,27,35)

InChIKey

TVFREBKTIFBINP-UHFFFAOYSA-N

Compound name

N'-[8-[2-(dimethylamino)-2-oxoacetyl]-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]+	560.22634	224.2
[M+Na]+	582.20828	226.3
[M-H]-	558.21178	231.2
[M+NH4]+	577.25288	225.7
[M+K]+	598.18222	235.2
[M+H-H2O]+	542.21632	212.2
[M+HCOO]-	604.21726	238.6
[M+CH3COO]-	618.23291	266.7
[M+Na-2H]-	580.19373	220.6
[M]+	559.21851	224.8
[M]-	559.21961	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.22634

224.2

[M+Na]+

582.20828

226.3

[M-H]-

558.21178

231.2

[M+NH4]+

577.25288

225.7

[M+K]+

598.18222

235.2

[M+H-H2O]+

542.21632

212.2

[M+HCOO]-

604.21726

238.6

[M+CH3COO]-

618.23291

266.7

[M+Na-2H]-

580.19373

220.6

[M]+

559.21851

224.8

[M]-

559.21961

224.8

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

Schembl2209465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe