PubChemLite - Schembl1763491 (C29H25N7O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CN=C(N=C5)N6C=CC=C6

InChI

InChI=1S/C29H25N7O4/c1-40-22-18-31-24(20-15-32-29(33-16-20)36-9-5-6-10-36)25-23(22)21(17-30-25)26(37)28(39)35-13-11-34(12-14-35)27(38)19-7-3-2-4-8-19/h2-10,15-18,30H,11-14H2,1H3

InChIKey

XBXIULSLIRWADG-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

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]+	536.20408	221.1
[M+Na]+	558.18602	225.7
[M-H]-	534.18952	228.6
[M+NH4]+	553.23062	218.7
[M+K]+	574.15996	218.1
[M+H-H2O]+	518.19406	206.8
[M+HCOO]-	580.19500	229.1
[M+CH3COO]-	594.21065	225.2
[M+Na-2H]-	556.17147	216.4
[M]+	535.19625	219.6
[M]-	535.19735	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.20408

221.1

[M+Na]+

558.18602

225.7

[M-H]-

534.18952

228.6

[M+NH4]+

553.23062

218.7

[M+K]+

574.15996

218.1

[M+H-H2O]+

518.19406

206.8

[M+HCOO]-

580.19500

229.1

[M+CH3COO]-

594.21065

225.2

[M+Na-2H]-

556.17147

216.4

[M]+

535.19625

219.6

[M]-

535.19735

219.6

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

Schembl1763491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe