PubChemLite - Ac-(d)phe-pro-borohomoornithine-oh (C20H31BN4O5)

Structural Information

Molecular Formula

SMILES

B([C@H](CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O

InChI

InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1

InChIKey

YKWKWNKWBGQECF-SQNIBIBYSA-N

Compound name

[(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-aminobutyl]boronic 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]+	419.24602	199.6
[M+Na]+	441.22796	196.9
[M-H]-	417.23146	200.2
[M+NH4]+	436.27256	206.4
[M+K]+	457.20190	195.8
[M+H-H2O]+	401.23600	190.5
[M+HCOO]-	463.23694	213.4
[M+CH3COO]-	477.25259	229.0
[M+Na-2H]-	439.21341	192.8
[M]+	418.23819	194.2
[M]-	418.23929	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.24602

199.6

[M+Na]+

441.22796

196.9

[M-H]-

417.23146

200.2

[M+NH4]+

436.27256

206.4

[M+K]+

457.20190

195.8

[M+H-H2O]+

401.23600

190.5

[M+HCOO]-

463.23694

213.4

[M+CH3COO]-

477.25259

229.0

[M+Na-2H]-

439.21341

192.8

[M]+

418.23819

194.2

[M]-

418.23929

194.2

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

Ac-(d)phe-pro-borohomoornithine-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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