PubChemLite - D-naphthyl-1-acetamido boronic acid alanine (C17H22BN2O6)

Structural Information

Molecular Formula

SMILES

[B-]([C@@H](CC1=CC=CC2=CC=CC=C21)NC(=O)C)(O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16+/m0/s1

InChIKey

KJSNEFAXFLDDDR-JKSUJKDBSA-N

Compound name

[(1S)-1-acetamido-2-naphthalen-1-ylethyl]-[(2S)-2-amino-2-carboxyethoxy]-dihydroxyboranuide

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]+	362.16438	176.2
[M+Na]+	384.14632	177.1
[M-H]-	360.14982	173.4
[M+NH4]+	379.19092	185.2
[M+K]+	400.12026	175.4
[M+H-H2O]+	344.15436	171.6
[M+HCOO]-	406.15530	189.8
[M+CH3COO]-	420.17095	210.0
[M+Na-2H]-	382.13177	177.3
[M]+	361.15655	171.9
[M]-	361.15765	171.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.16438

176.2

[M+Na]+

384.14632

177.1

[M-H]-

360.14982

173.4

[M+NH4]+

379.19092

185.2

[M+K]+

400.12026

175.4

[M+H-H2O]+

344.15436

171.6

[M+HCOO]-

406.15530

189.8

[M+CH3COO]-

420.17095

210.0

[M+Na-2H]-

382.13177

177.3

[M]+

361.15655

171.9

[M]-

361.15765

171.9

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

D-naphthyl-1-acetamido boronic acid alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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