PubChemLite - 89547-52-4 (C28H33BrClN5O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CCC(=O)N=NC2=C(N(C3=C2C=C(C=C3)Br)CN4CCN(CC4)C5=CC=C(C=C5)Cl)O

InChI

InChI=1S/C28H33BrClN5O2/c29-21-7-12-25-24(18-21)27(32-31-26(36)13-6-20-4-2-1-3-5-20)28(37)35(25)19-33-14-16-34(17-15-33)23-10-8-22(30)9-11-23/h7-12,18,20,37H,1-6,13-17,19H2

InChIKey

VVPUPRGPFJQPPK-UHFFFAOYSA-N

Compound name

N-[5-bromo-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-hydroxyindol-3-yl]imino-3-cyclohexylpropanamide

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]+	586.15791	232.6
[M+Na]+	608.13985	238.4
[M-H]-	584.14335	243.5
[M+NH4]+	603.18445	238.9
[M+K]+	624.11379	224.2
[M+H-H2O]+	568.14789	226.2
[M+HCOO]-	630.14883	240.5
[M+CH3COO]-	644.16448	239.1
[M+Na-2H]-	606.12530	230.0
[M]+	585.15008	249.2
[M]-	585.15118	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.15791

232.6

[M+Na]+

608.13985

238.4

[M-H]-

584.14335

243.5

[M+NH4]+

603.18445

238.9

[M+K]+

624.11379

224.2

[M+H-H2O]+

568.14789

226.2

[M+HCOO]-

630.14883

240.5

[M+CH3COO]-

644.16448

239.1

[M+Na-2H]-

606.12530

230.0

[M]+

585.15008

249.2

[M]-

585.15118

249.2

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

89547-52-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe