PubChemLite - 89547-45-5 (C28H35N5O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CCC(=O)N=NC2=C(N(C3=CC=CC=C32)CN4CCN(CC4)C5=CC=CC=C5)O

InChI

InChI=1S/C28H35N5O2/c34-26(16-15-22-9-3-1-4-10-22)29-30-27-24-13-7-8-14-25(24)33(28(27)35)21-31-17-19-32(20-18-31)23-11-5-2-6-12-23/h2,5-8,11-14,22,35H,1,3-4,9-10,15-21H2

InChIKey

WDNIGOGHMQFVAX-UHFFFAOYSA-N

Compound name

3-cyclohexyl-N-[2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-3-yl]iminopropanamide

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]+	474.28636	214.6
[M+Na]+	496.26830	215.6
[M-H]-	472.27180	223.2
[M+NH4]+	491.31290	219.5
[M+K]+	512.24224	208.8
[M+H-H2O]+	456.27634	200.2
[M+HCOO]-	518.27728	228.9
[M+CH3COO]-	532.29293	219.7
[M+Na-2H]-	494.25375	213.0
[M]+	473.27853	209.4
[M]-	473.27963	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.28636

214.6

[M+Na]+

496.26830

215.6

[M-H]-

472.27180

223.2

[M+NH4]+

491.31290

219.5

[M+K]+

512.24224

208.8

[M+H-H2O]+

456.27634

200.2

[M+HCOO]-

518.27728

228.9

[M+CH3COO]-

532.29293

219.7

[M+Na-2H]-

494.25375

213.0

[M]+

473.27853

209.4

[M]-

473.27963

209.4

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

89547-45-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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