PubChemLite - Ac-(d)phe-pro-borolys-oh (C21H33BN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1

InChIKey

UCQIHCRMWNRFNP-QYZOEREBSA-N

Compound name

[(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-aminopentyl]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]+	433.26168	203.8
[M+Na]+	455.24362	200.7
[M-H]-	431.24712	204.2
[M+NH4]+	450.28822	210.0
[M+K]+	471.21756	199.3
[M+H-H2O]+	415.25166	194.5
[M+HCOO]-	477.25260	217.3
[M+CH3COO]-	491.26825	231.9
[M+Na-2H]-	453.22907	196.5
[M]+	432.25385	198.7
[M]-	432.25495	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.26168

203.8

[M+Na]+

455.24362

200.7

[M-H]-

431.24712

204.2

[M+NH4]+

450.28822

210.0

[M+K]+

471.21756

199.3

[M+H-H2O]+

415.25166

194.5

[M+HCOO]-

477.25260

217.3

[M+CH3COO]-

491.26825

231.9

[M+Na-2H]-

453.22907

196.5

[M]+

432.25385

198.7

[M]-

432.25495

198.7

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-borolys-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe