PubChemLite - Schembl1763097 (C26H25N7O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25N7O5/c1-27-24(35)18-8-9-33(30-18)23-21-20(19(38-2)15-29-23)17(14-28-21)22(34)26(37)32-12-10-31(11-13-32)25(36)16-6-4-3-5-7-16/h3-9,14-15,28H,10-13H2,1-2H3,(H,27,35)

InChIKey

UFCXULFEPZYXFV-UHFFFAOYSA-N

Compound name

1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-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]+	516.19898	215.7
[M+Na]+	538.18092	219.6
[M-H]-	514.18442	222.0
[M+NH4]+	533.22552	215.9
[M+K]+	554.15486	214.6
[M+H-H2O]+	498.18896	203.7
[M+HCOO]-	560.18990	226.0
[M+CH3COO]-	574.20555	220.6
[M+Na-2H]-	536.16637	211.4
[M]+	515.19115	215.5
[M]-	515.19225	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.19898

215.7

[M+Na]+

538.18092

219.6

[M-H]-

514.18442

222.0

[M+NH4]+

533.22552

215.9

[M+K]+

554.15486

214.6

[M+H-H2O]+

498.18896

203.7

[M+HCOO]-

560.18990

226.0

[M+CH3COO]-

574.20555

220.6

[M+Na-2H]-

536.16637

211.4

[M]+

515.19115

215.5

[M]-

515.19225

215.5

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

Schembl1763097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe