PubChemLite - 89547-47-7 (C28H34ClN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H34ClN5O2/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

IHKMOTDMHODQLJ-UHFFFAOYSA-N

Compound name

N-[5-chloro-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]+	508.24738	223.9
[M+Na]+	530.22932	226.6
[M-H]-	506.23282	232.6
[M+NH4]+	525.27392	228.7
[M+K]+	546.20326	218.7
[M+H-H2O]+	490.23736	209.8
[M+HCOO]-	552.23830	233.6
[M+CH3COO]-	566.25395	228.9
[M+Na-2H]-	528.21477	220.9
[M]+	507.23955	221.7
[M]-	507.24065	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.24738

223.9

[M+Na]+

530.22932

226.6

[M-H]-

506.23282

232.6

[M+NH4]+

525.27392

228.7

[M+K]+

546.20326

218.7

[M+H-H2O]+

490.23736

209.8

[M+HCOO]-

552.23830

233.6

[M+CH3COO]-

566.25395

228.9

[M+Na-2H]-

528.21477

220.9

[M]+

507.23955

221.7

[M]-

507.24065

221.7

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

89547-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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