PubChemLite - Chembl434920 (C26H28N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)NCC4CC4)C5=CC=CC=C5

InChI

InChI=1S/C26H28N2O3/c29-23(27-15-17-10-11-17)16-28-22-14-20(26(30)31)12-13-21(22)24(18-6-4-5-7-18)25(28)19-8-2-1-3-9-19/h1-3,8-9,12-14,17-18H,4-7,10-11,15-16H2,(H,27,29)(H,30,31)

InChIKey

HBPJZSQDQHVXMD-UHFFFAOYSA-N

Compound name

3-cyclopentyl-1-[2-(cyclopropylmethylamino)-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]+	417.21728	192.1
[M+Na]+	439.19922	198.3
[M-H]-	415.20272	203.4
[M+NH4]+	434.24382	199.6
[M+K]+	455.17316	191.2
[M+H-H2O]+	399.20726	184.8
[M+HCOO]-	461.20820	211.2
[M+CH3COO]-	475.22385	200.9
[M+Na-2H]-	437.18467	189.2
[M]+	416.20945	194.1
[M]-	416.21055	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.21728

192.1

[M+Na]+

439.19922

198.3

[M-H]-

415.20272

203.4

[M+NH4]+

434.24382

199.6

[M+K]+

455.17316

191.2

[M+H-H2O]+

399.20726

184.8

[M+HCOO]-

461.20820

211.2

[M+CH3COO]-

475.22385

200.9

[M+Na-2H]-

437.18467

189.2

[M]+

416.20945

194.1

[M]-

416.21055

194.1

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

Chembl434920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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