PubChemLite - Schembl1763019 (C28H27N7O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=CC(=N5)CCCC#N

InChI

InChI=1S/C28H27N7O4/c1-39-22-18-31-26(35-12-10-20(32-35)9-5-6-11-29)24-23(22)21(17-30-24)25(36)28(38)34-15-13-33(14-16-34)27(37)19-7-3-2-4-8-19/h2-4,7-8,10,12,17-18,30H,5-6,9,13-16H2,1H3

InChIKey

KUWFAOACUYTFOW-UHFFFAOYSA-N

Compound name

4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]butanenitrile

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]+	526.21974	218.7
[M+Na]+	548.20168	224.2
[M-H]-	524.20518	219.6
[M+NH4]+	543.24628	217.4
[M+K]+	564.17562	215.1
[M+H-H2O]+	508.20972	198.3
[M+HCOO]-	570.21066	224.1
[M+CH3COO]-	584.22631	220.9
[M+Na-2H]-	546.18713	212.2
[M]+	525.21191	212.8
[M]-	525.21301	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.21974

218.7

[M+Na]+

548.20168

224.2

[M-H]-

524.20518

219.6

[M+NH4]+

543.24628

217.4

[M+K]+

564.17562

215.1

[M+H-H2O]+

508.20972

198.3

[M+HCOO]-

570.21066

224.1

[M+CH3COO]-

584.22631

220.9

[M+Na-2H]-

546.18713

212.2

[M]+

525.21191

212.8

[M]-

525.21301

212.8

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

Schembl1763019

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe