PubChemLite - Chembl21815 (C29H30BrN3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)NC(=C2CCC(=O)N3CCN(CC3)C4=CC=CC=C4OC)C5=CC=C(C=C5)Br

InChI

InChI=1S/C29H30BrN3O2/c1-20-7-13-25-24(19-20)23(29(31-25)21-8-10-22(30)11-9-21)12-14-28(34)33-17-15-32(16-18-33)26-5-3-4-6-27(26)35-2/h3-11,13,19,31H,12,14-18H2,1-2H3

InChIKey

GBKKWZGWXVLYRP-UHFFFAOYSA-N

Compound name

3-[2-(4-bromophenyl)-5-methyl-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-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]+	532.15944	226.5
[M+Na]+	554.14138	234.3
[M-H]-	530.14488	236.5
[M+NH4]+	549.18598	233.6
[M+K]+	570.11532	220.1
[M+H-H2O]+	514.14942	221.5
[M+HCOO]-	576.15036	237.5
[M+CH3COO]-	590.16601	234.1
[M+Na-2H]-	552.12683	223.9
[M]+	531.15161	243.4
[M]-	531.15271	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.15944

226.5

[M+Na]+

554.14138

234.3

[M-H]-

530.14488

236.5

[M+NH4]+

549.18598

233.6

[M+K]+

570.11532

220.1

[M+H-H2O]+

514.14942

221.5

[M+HCOO]-

576.15036

237.5

[M+CH3COO]-

590.16601

234.1

[M+Na-2H]-

552.12683

223.9

[M]+

531.15161

243.4

[M]-

531.15271

243.4

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

Chembl21815

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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