PubChemLite - 89547-48-8 (C28H34BrN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H34BrN5O2/c29-22-12-13-25-24(19-22)27(31-30-26(35)14-11-21-7-3-1-4-8-21)28(36)34(25)20-32-15-17-33(18-16-32)23-9-5-2-6-10-23/h2,5-6,9-10,12-13,19,21,36H,1,3-4,7-8,11,14-18,20H2

InChIKey

OIJPFVPXQUVDSY-UHFFFAOYSA-N

Compound name

N-[5-bromo-2-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-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]+	552.19688	225.6
[M+Na]+	574.17882	229.5
[M-H]-	550.18232	236.4
[M+NH4]+	569.22342	232.0
[M+K]+	590.15276	216.5
[M+H-H2O]+	534.18686	218.9
[M+HCOO]-	596.18780	237.8
[M+CH3COO]-	610.20345	232.1
[M+Na-2H]-	572.16427	224.0
[M]+	551.18905	239.4
[M]-	551.19015	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.19688

225.6

[M+Na]+

574.17882

229.5

[M-H]-

550.18232

236.4

[M+NH4]+

569.22342

232.0

[M+K]+

590.15276

216.5

[M+H-H2O]+

534.18686

218.9

[M+HCOO]-

596.18780

237.8

[M+CH3COO]-

610.20345

232.1

[M+Na-2H]-

572.16427

224.0

[M]+

551.18905

239.4

[M]-

551.19015

239.4

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

89547-48-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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