PubChemLite - Ac-(d)phe-pro-borohomolys-oh (C22H35BN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1

InChIKey

AILSWIBFGYYZTK-AABGKKOBSA-N

Compound name

[(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexyl]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]+	447.27733	208.0
[M+Na]+	469.25927	204.4
[M-H]-	445.26277	208.2
[M+NH4]+	464.30387	213.7
[M+K]+	485.23321	202.9
[M+H-H2O]+	429.26731	198.6
[M+HCOO]-	491.26825	221.2
[M+CH3COO]-	505.28390	234.8
[M+Na-2H]-	467.24472	200.3
[M]+	446.26950	203.3
[M]-	446.27060	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.27733

208.0

[M+Na]+

469.25927

204.4

[M-H]-

445.26277

208.2

[M+NH4]+

464.30387

213.7

[M+K]+

485.23321

202.9

[M+H-H2O]+

429.26731

198.6

[M+HCOO]-

491.26825

221.2

[M+CH3COO]-

505.28390

234.8

[M+Na-2H]-

467.24472

200.3

[M]+

446.26950

203.3

[M]-

446.27060

203.3

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-borohomolys-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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