PubChemLite - Schembl6443131 (C23H22N4O5)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)/C=N/O)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H22N4O5/c1-32-18-8-7-16(13-25-31)20-19(18)17(14-24-20)21(28)23(30)27-11-9-26(10-12-27)22(29)15-5-3-2-4-6-15/h2-8,13-14,24,31H,9-12H2,1H3/b25-13+

InChIKey

PFNSEJQRWVBVKA-DHRITJCHSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[(E)-hydroxyiminomethyl]-4-methoxy-1H-indol-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]+	435.16631	200.7
[M+Na]+	457.14825	205.1
[M-H]-	433.15175	206.0
[M+NH4]+	452.19285	206.7
[M+K]+	473.12219	200.2
[M+H-H2O]+	417.15629	189.7
[M+HCOO]-	479.15723	214.9
[M+CH3COO]-	493.17288	227.4
[M+Na-2H]-	455.13370	199.5
[M]+	434.15848	199.6
[M]-	434.15958	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.16631

200.7

[M+Na]+

457.14825

205.1

[M-H]-

433.15175

206.0

[M+NH4]+

452.19285

206.7

[M+K]+

473.12219

200.2

[M+H-H2O]+

417.15629

189.7

[M+HCOO]-

479.15723

214.9

[M+CH3COO]-

493.17288

227.4

[M+Na-2H]-

455.13370

199.5

[M]+

434.15848

199.6

[M]-

434.15958

199.6

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

Schembl6443131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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