PubChemLite - Chembl188218 (C30H37N3O3)

Structural Information

Molecular Formula

SMILES

CN1CCCC(C1)CN(C)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=CC=C4)C5CCCC5

InChI

InChI=1S/C30H37N3O3/c1-31-16-8-9-21(18-31)19-32(2)27(34)20-33-26-17-24(30(35)36)14-15-25(26)28(22-10-6-7-11-22)29(33)23-12-4-3-5-13-23/h3-5,12-15,17,21-22H,6-11,16,18-20H2,1-2H3,(H,35,36)

InChIKey

JHYHVDRJIABSCO-UHFFFAOYSA-N

Compound name

3-cyclopentyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-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]+	488.29076	220.1
[M+Na]+	510.27270	221.3
[M-H]-	486.27620	230.2
[M+NH4]+	505.31730	227.7
[M+K]+	526.24664	216.1
[M+H-H2O]+	470.28074	209.2
[M+HCOO]-	532.28168	233.2
[M+CH3COO]-	546.29733	225.9
[M+Na-2H]-	508.25815	211.8
[M]+	487.28293	217.2
[M]-	487.28403	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.29076

220.1

[M+Na]+

510.27270

221.3

[M-H]-

486.27620

230.2

[M+NH4]+

505.31730

227.7

[M+K]+

526.24664

216.1

[M+H-H2O]+

470.28074

209.2

[M+HCOO]-

532.28168

233.2

[M+CH3COO]-

546.29733

225.9

[M+Na-2H]-

508.25815

211.8

[M]+

487.28293

217.2

[M]-

487.28403

217.2

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

Chembl188218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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