PubChemLite - 24587-41-5 (C20H21N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)N

InChI

InChI=1S/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1

InChIKey

JMCOUWKXLXDERB-WMZOPIPTSA-N

Compound name

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)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]+	352.16558	182.0
[M+Na]+	374.14752	185.3
[M-H]-	350.15102	185.0
[M+NH4]+	369.19212	193.2
[M+K]+	390.12146	180.5
[M+H-H2O]+	334.15556	173.5
[M+HCOO]-	396.15650	200.4
[M+CH3COO]-	410.17215	213.5
[M+Na-2H]-	372.13297	182.6
[M]+	351.15775	179.4
[M]-	351.15885	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.16558

182.0

[M+Na]+

374.14752

185.3

[M-H]-

350.15102

185.0

[M+NH4]+

369.19212

193.2

[M+K]+

390.12146

180.5

[M+H-H2O]+

334.15556

173.5

[M+HCOO]-

396.15650

200.4

[M+CH3COO]-

410.17215

213.5

[M+Na-2H]-

372.13297

182.6

[M]+

351.15775

179.4

[M]-

351.15885

179.4

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

24587-41-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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