PubChemLite - Schembl1763765 (C26H22N4O6)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CC=C(O5)C=O

InChI

InChI=1S/C26H22N4O6/c1-35-20-14-28-22(19-8-7-17(15-31)36-19)23-21(20)18(13-27-23)24(32)26(34)30-11-9-29(10-12-30)25(33)16-5-3-2-4-6-16/h2-8,13-15,27H,9-12H2,1H3

InChIKey

MQSQGQUDXBZZTF-UHFFFAOYSA-N

Compound name

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]furan-2-carbaldehyde

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]+	487.16121	211.5
[M+Na]+	509.14315	216.9
[M-H]-	485.14665	220.4
[M+NH4]+	504.18775	214.5
[M+K]+	525.11709	213.1
[M+H-H2O]+	469.15119	200.5
[M+HCOO]-	531.15213	223.5
[M+CH3COO]-	545.16778	218.3
[M+Na-2H]-	507.12860	206.6
[M]+	486.15338	213.2
[M]-	486.15448	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.16121

211.5

[M+Na]+

509.14315

216.9

[M-H]-

485.14665

220.4

[M+NH4]+

504.18775

214.5

[M+K]+

525.11709

213.1

[M+H-H2O]+

469.15119

200.5

[M+HCOO]-

531.15213

223.5

[M+CH3COO]-

545.16778

218.3

[M+Na-2H]-

507.12860

206.6

[M]+

486.15338

213.2

[M]-

486.15448

213.2

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

Schembl1763765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe