PubChemLite - Schembl2629024 (C26H23N7O5)

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)C(=O)N

InChI

InChI=1S/C26H23N7O5/c1-38-19-14-31-21(17-12-29-18(13-28-17)24(27)35)22-20(19)16(11-30-22)23(34)26(37)33-9-7-32(8-10-33)25(36)15-5-3-2-4-6-15/h2-6,11-14,30H,7-10H2,1H3,(H2,27,35)

InChIKey

ZNYOZGQJJHYTIK-UHFFFAOYSA-N

Compound name

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazine-2-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]+	514.18338	216.6
[M+Na]+	536.16532	220.7
[M-H]-	512.16882	221.4
[M+NH4]+	531.20992	214.4
[M+K]+	552.13926	214.5
[M+H-H2O]+	496.17336	203.3
[M+HCOO]-	558.17430	225.0
[M+CH3COO]-	572.18995	220.7
[M+Na-2H]-	534.15077	214.5
[M]+	513.17555	214.3
[M]-	513.17665	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.18338

216.6

[M+Na]+

536.16532

220.7

[M-H]-

512.16882

221.4

[M+NH4]+

531.20992

214.4

[M+K]+

552.13926

214.5

[M+H-H2O]+

496.17336

203.3

[M+HCOO]-

558.17430

225.0

[M+CH3COO]-

572.18995

220.7

[M+Na-2H]-

534.15077

214.5

[M]+

513.17555

214.3

[M]-

513.17665

214.3

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

Schembl2629024

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe