PubChemLite - 70753-02-5 (C30H37BrN4O)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)N1C(C=CC2=CC=CC=C21)C3=CN(C4=CC=CC=C43)CCCN5CCN(CC5)C)Br

InChI

InChI=1S/C30H37BrN4O/c1-22(2)29(31)30(36)35-26-11-6-4-9-23(26)13-14-28(35)25-21-34(27-12-7-5-10-24(25)27)16-8-15-33-19-17-32(3)18-20-33/h4-7,9-14,21-22,28-29H,8,15-20H2,1-3H3

InChIKey

MQZGMPHOTGFEPC-UHFFFAOYSA-N

Compound name

2-bromo-3-methyl-1-[2-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-2H-quinolin-1-yl]butan-1-one

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]+	549.22238	232.8
[M+Na]+	571.20432	238.4
[M-H]-	547.20782	239.6
[M+NH4]+	566.24892	239.4
[M+K]+	587.17826	224.7
[M+H-H2O]+	531.21236	227.4
[M+HCOO]-	593.21330	238.8
[M+CH3COO]-	607.22895	238.6
[M+Na-2H]-	569.18977	228.2
[M]+	548.21455	249.2
[M]-	548.21565	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.22238

232.8

[M+Na]+

571.20432

238.4

[M-H]-

547.20782

239.6

[M+NH4]+

566.24892

239.4

[M+K]+

587.17826

224.7

[M+H-H2O]+

531.21236

227.4

[M+HCOO]-

593.21330

238.8

[M+CH3COO]-

607.22895

238.6

[M+Na-2H]-

569.18977

228.2

[M]+

548.21455

249.2

[M]-

548.21565

249.2

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

70753-02-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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