PubChemLite - Schembl2629094 (C25H22FN7O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC(=NN1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)F

InChI

InChI=1S/C25H22FN7O4/c1-27-23(35)18-11-17(30-31-18)20-21-19(16(26)13-29-20)15(12-28-21)22(34)25(37)33-9-7-32(8-10-33)24(36)14-5-3-2-4-6-14/h2-6,11-13,28H,7-10H2,1H3,(H,27,35)(H,30,31)

InChIKey

RQEHECFCYWRCQF-UHFFFAOYSA-N

Compound name

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-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]+	504.17900	212.3
[M+Na]+	526.16094	216.8
[M-H]-	502.16444	216.2
[M+NH4]+	521.20554	212.5
[M+K]+	542.13488	209.9
[M+H-H2O]+	486.16898	200.0
[M+HCOO]-	548.16992	220.4
[M+CH3COO]-	562.18557	216.7
[M+Na-2H]-	524.14639	207.3
[M]+	503.17117	208.1
[M]-	503.17227	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.17900

212.3

[M+Na]+

526.16094

216.8

[M-H]-

502.16444

216.2

[M+NH4]+

521.20554

212.5

[M+K]+

542.13488

209.9

[M+H-H2O]+

486.16898

200.0

[M+HCOO]-

548.16992

220.4

[M+CH3COO]-

562.18557

216.7

[M+Na-2H]-

524.14639

207.3

[M]+

503.17117

208.1

[M]-

503.17227

208.1

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

Schembl2629094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe