PubChemLite - Schembl1763103 (C29H29N7O5)

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(C=N5)N6CCOCC6

InChI

InChI=1S/C29H29N7O5/c1-40-22-17-33-25(21-16-31-23(18-30-21)34-11-13-41-14-12-34)26-24(22)20(15-32-26)27(37)29(39)36-9-7-35(8-10-36)28(38)19-5-3-2-4-6-19/h2-6,15-18,32H,7-14H2,1H3

InChIKey

IECFEOCVJZXSGU-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-morpholin-4-ylpyrazin-2-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]+	556.23028	227.7
[M+Na]+	578.21222	229.7
[M-H]-	554.21572	233.4
[M+NH4]+	573.25682	220.7
[M+K]+	594.18616	223.5
[M+H-H2O]+	538.22026	211.7
[M+HCOO]-	600.22120	229.7
[M+CH3COO]-	614.23685	229.5
[M+Na-2H]-	576.19767	223.3
[M]+	555.22245	222.8
[M]-	555.22355	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.23028

227.7

[M+Na]+

578.21222

229.7

[M-H]-

554.21572

233.4

[M+NH4]+

573.25682

220.7

[M+K]+

594.18616

223.5

[M+H-H2O]+

538.22026

211.7

[M+HCOO]-

600.22120

229.7

[M+CH3COO]-

614.23685

229.5

[M+Na-2H]-

576.19767

223.3

[M]+

555.22245

222.8

[M]-

555.22355

222.8

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

Schembl1763103

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe