PubChemLite - Schembl1763940 (C28H23N7O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=N4)C5=NC6=CC=CC=C6N=C5

InChI

InChI=1S/C28H23N7O4/c1-39-22-16-32-24(21-15-30-18-6-2-3-7-19(18)33-21)25-23(22)17(14-31-25)26(36)28(38)35-12-10-34(11-13-35)27(37)20-8-4-5-9-29-20/h2-9,14-16,31H,10-13H2,1H3

InChIKey

VDMQOIMXOCMFHQ-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-quinoxalin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-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]+	522.18843	221.8
[M+Na]+	544.17037	227.1
[M-H]-	520.17387	226.0
[M+NH4]+	539.21497	219.1
[M+K]+	560.14431	218.7
[M+H-H2O]+	504.17841	206.7
[M+HCOO]-	566.17935	227.4
[M+CH3COO]-	580.19500	225.2
[M+Na-2H]-	542.15582	221.4
[M]+	521.18060	220.0
[M]-	521.18170	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.18843

221.8

[M+Na]+

544.17037

227.1

[M-H]-

520.17387

226.0

[M+NH4]+

539.21497

219.1

[M+K]+

560.14431

218.7

[M+H-H2O]+

504.17841

206.7

[M+HCOO]-

566.17935

227.4

[M+CH3COO]-

580.19500

225.2

[M+Na-2H]-

542.15582

221.4

[M]+

521.18060

220.0

[M]-

521.18170

220.0

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

Schembl1763940

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe