PubChemLite - 3-(1h-indol-3-yl)-2-[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-propionic acid (C28H29N3O4S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O

InChI

InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m0/s1

InChIKey

ULOTXPTWJAUGGE-MHZLTWQESA-N

Compound name

(2S)-3-(1H-indol-3-yl)-2-[[4-(4-phenylpiperidin-1-yl)phenyl]sulfonylamino]propanoic 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]+	504.19515	215.1
[M+Na]+	526.17709	217.9
[M-H]-	502.18059	222.5
[M+NH4]+	521.22169	219.1
[M+K]+	542.15103	210.8
[M+H-H2O]+	486.18513	205.3
[M+HCOO]-	548.18607	223.3
[M+CH3COO]-	562.20172	220.3
[M+Na-2H]-	524.16254	215.3
[M]+	503.18732	212.7
[M]-	503.18842	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.19515

215.1

[M+Na]+

526.17709

217.9

[M-H]-

502.18059

222.5

[M+NH4]+

521.22169

219.1

[M+K]+

542.15103

210.8

[M+H-H2O]+

486.18513

205.3

[M+HCOO]-

548.18607

223.3

[M+CH3COO]-

562.20172

220.3

[M+Na-2H]-

524.16254

215.3

[M]+

503.18732

212.7

[M]-

503.18842

212.7

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

3-(1h-indol-3-yl)-2-[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-propionic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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