PubChemLite - Chembl576679 (C28H43BN4O8)

Structural Information

Molecular Formula

SMILES

B([C@H](CC)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC(=O)N2CC3=CC=CC=C3C2)(O)O

InChI

InChI=1S/C28H43BN4O8/c1-8-21(29(38)39)30-23(34)20-13-19(40-26(37)32-14-17-11-9-10-12-18(17)15-32)16-33(20)24(35)22(27(2,3)4)31-25(36)41-28(5,6)7/h9-12,19-22,38-39H,8,13-16H2,1-7H3,(H,30,34)(H,31,36)/t19-,20+,21+,22-/m1/s1

InChIKey

INGUZLVLPBPZSG-CLAROIROSA-N

Compound name

[(1R)-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]propyl]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]+	575.32468	231.1
[M+Na]+	597.30662	227.2
[M-H]-	573.31012	232.4
[M+NH4]+	592.35122	234.2
[M+K]+	613.28056	229.6
[M+H-H2O]+	557.31466	225.6
[M+HCOO]-	619.31560	236.4
[M+CH3COO]-	633.33125	254.9
[M+Na-2H]-	595.29207	224.6
[M]+	574.31685	231.6
[M]-	574.31795	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.32468

231.1

[M+Na]+

597.30662

227.2

[M-H]-

573.31012

232.4

[M+NH4]+

592.35122

234.2

[M+K]+

613.28056

229.6

[M+H-H2O]+

557.31466

225.6

[M+HCOO]-

619.31560

236.4

[M+CH3COO]-

633.33125

254.9

[M+Na-2H]-

595.29207

224.6

[M]+

574.31685

231.6

[M]-

574.31795

231.6

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

Chembl576679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe