PubChemLite - Chembl568753 (C29H45BN4O8)

Structural Information

Molecular Formula

SMILES

B([C@H](CCC)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/C29H45BN4O8/c1-8-11-22(30(39)40)31-24(35)21-14-20(41-27(38)33-15-18-12-9-10-13-19(18)16-33)17-34(21)25(36)23(28(2,3)4)32-26(37)42-29(5,6)7/h9-10,12-13,20-23,39-40H,8,11,14-17H2,1-7H3,(H,31,35)(H,32,37)/t20-,21+,22+,23-/m1/s1

InChIKey

GIAAXWYSWCBMBJ-WZYRSQIMSA-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]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]+	589.34035	235.2
[M+Na]+	611.32229	230.9
[M-H]-	587.32579	236.4
[M+NH4]+	606.36689	237.8
[M+K]+	627.29623	233.2
[M+H-H2O]+	571.33033	229.6
[M+HCOO]-	633.33127	240.2
[M+CH3COO]-	647.34692	257.7
[M+Na-2H]-	609.30774	228.4
[M]+	588.33252	236.1
[M]-	588.33362	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.34035

235.2

[M+Na]+

611.32229

230.9

[M-H]-

587.32579

236.4

[M+NH4]+

606.36689

237.8

[M+K]+

627.29623

233.2

[M+H-H2O]+

571.33033

229.6

[M+HCOO]-

633.33127

240.2

[M+CH3COO]-

647.34692

257.7

[M+Na-2H]-

609.30774

228.4

[M]+

588.33252

236.1

[M]-

588.33362

236.1

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

Chembl568753

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe