PubChemLite - [5-chloro-1h-indol-2-carbonyl-phenylalaninyl]-azetidine-3-carboxylic acid (C22H20ClN3O4)

Structural Information

Molecular Formula

SMILES

C1C(CN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)C(=O)O

InChI

InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1

InChIKey

RONLONYAIBUEKT-IBGZPJMESA-N

Compound name

1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-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]+	426.12151	198.1
[M+Na]+	448.10345	201.6
[M-H]-	424.10695	202.9
[M+NH4]+	443.14805	200.0
[M+K]+	464.07739	199.0
[M+H-H2O]+	408.11149	183.3
[M+HCOO]-	470.11243	207.9
[M+CH3COO]-	484.12808	224.7
[M+Na-2H]-	446.08890	195.5
[M]+	425.11368	207.5
[M]-	425.11478	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.12151

198.1

[M+Na]+

448.10345

201.6

[M-H]-

424.10695

202.9

[M+NH4]+

443.14805

200.0

[M+K]+

464.07739

199.0

[M+H-H2O]+

408.11149

183.3

[M+HCOO]-

470.11243

207.9

[M+CH3COO]-

484.12808

224.7

[M+Na-2H]-

446.08890

195.5

[M]+

425.11368

207.5

[M]-

425.11478

207.5

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

[5-chloro-1h-indol-2-carbonyl-phenylalaninyl]-azetidine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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