PubChemLite - 105774-14-9 (C26H34N4O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CCN4CCN(CC4)CCO)C=C1

InChI

InChI=1S/C26H34N4O4/c1-2-34-26(33)27-22-10-9-21-8-7-20-5-3-4-6-23(20)30(24(21)19-22)25(32)11-12-28-13-15-29(16-14-28)17-18-31/h3-6,9-10,19,31H,2,7-8,11-18H2,1H3,(H,27,33)

InChIKey

QRTACKCQMQQSMJ-UHFFFAOYSA-N

Compound name

ethyl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

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]+	467.26528	214.0
[M+Na]+	489.24722	215.4
[M-H]-	465.25072	216.5
[M+NH4]+	484.29182	218.3
[M+K]+	505.22116	214.8
[M+H-H2O]+	449.25526	202.3
[M+HCOO]-	511.25620	222.6
[M+CH3COO]-	525.27185	235.3
[M+Na-2H]-	487.23267	213.5
[M]+	466.25745	209.4
[M]-	466.25855	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.26528

214.0

[M+Na]+

489.24722

215.4

[M-H]-

465.25072

216.5

[M+NH4]+

484.29182

218.3

[M+K]+

505.22116

214.8

[M+H-H2O]+

449.25526

202.3

[M+HCOO]-

511.25620

222.6

[M+CH3COO]-

525.27185

235.3

[M+Na-2H]-

487.23267

213.5

[M]+

466.25745

209.4

[M]-

466.25855

209.4

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

105774-14-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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