PubChemLite - 1194235-41-0 (C28H34BN5O5)

Structural Information

Molecular Formula

SMILES

B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=NC=CN=C3)(O)O

InChI

InChI=1S/C28H34BN5O5/c1-19(2)15-25(29(38)39)34-27(36)23(17-21-11-7-4-8-12-21)32-26(35)22(16-20-9-5-3-6-10-20)33-28(37)24-18-30-13-14-31-24/h3-14,18-19,22-23,25,38-39H,15-17H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t22-,23-,25-/m0/s1

InChIKey

WXSBJLWLFBBGKF-LSQMVHIFSA-N

Compound name

[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]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]+	532.27258	222.3
[M+Na]+	554.25452	217.5
[M-H]-	530.25802	224.7
[M+NH4]+	549.29912	220.4
[M+K]+	570.22846	215.8
[M+H-H2O]+	514.26256	210.4
[M+HCOO]-	576.26350	234.2
[M+CH3COO]-	590.27915	251.4
[M+Na-2H]-	552.23997	219.3
[M]+	531.26475	219.1
[M]-	531.26585	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.27258

222.3

[M+Na]+

554.25452

217.5

[M-H]-

530.25802

224.7

[M+NH4]+

549.29912

220.4

[M+K]+

570.22846

215.8

[M+H-H2O]+

514.26256

210.4

[M+HCOO]-

576.26350

234.2

[M+CH3COO]-

590.27915

251.4

[M+Na-2H]-

552.23997

219.3

[M]+

531.26475

219.1

[M]-

531.26585

219.1

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

1194235-41-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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