PubChemLite - Chembl189725 (C28H35N3O3)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC(=CC=C1)C2=C(C3=C(N2CC(=O)N(C)C)C=C(C=C3)C(=O)O)C4CCCCC4

InChI

InChI=1S/C28H35N3O3/c1-29(2)17-19-9-8-12-21(15-19)27-26(20-10-6-5-7-11-20)23-14-13-22(28(33)34)16-24(23)31(27)18-25(32)30(3)4/h8-9,12-16,20H,5-7,10-11,17-18H2,1-4H3,(H,33,34)

InChIKey

BNGVYMYRSHIVNQ-UHFFFAOYSA-N

Compound name

3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid

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]+	462.27513	214.9
[M+Na]+	484.25707	217.5
[M-H]-	460.26057	224.7
[M+NH4]+	479.30167	224.1
[M+K]+	500.23101	214.0
[M+H-H2O]+	444.26511	204.3
[M+HCOO]-	506.26605	232.3
[M+CH3COO]-	520.28170	246.3
[M+Na-2H]-	482.24252	210.1
[M]+	461.26730	216.0
[M]-	461.26840	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.27513

214.9

[M+Na]+

484.25707

217.5

[M-H]-

460.26057

224.7

[M+NH4]+

479.30167

224.1

[M+K]+

500.23101

214.0

[M+H-H2O]+

444.26511

204.3

[M+HCOO]-

506.26605

232.3

[M+CH3COO]-

520.28170

246.3

[M+Na-2H]-

482.24252

210.1

[M]+

461.26730

216.0

[M]-

461.26840

216.0

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

Chembl189725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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