220587-29-1 (C21H32BNO6)

Structural Information

Molecular Formula

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C[C@@H](C(=O)OC)NC(=O)OC(C)(C)C

InChI

InChI=1S/C21H32BNO6/c1-19(2,3)27-18(25)23-16(17(24)26-8)13-14-9-11-15(12-10-14)22-28-20(4,5)21(6,7)29-22/h9-12,16H,13H2,1-8H3,(H,23,25)/t16-/m0/s1

InChIKey

OGZJASWLLYAZIA-INIZCTEOSA-N

Compound name

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

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]+	406.23955	193.4
[M+Na]+	428.22149	198.3
[M-H]-	404.22499	201.2
[M+NH4]+	423.26609	207.4
[M+K]+	444.19543	200.7
[M+H-H2O]+	388.22953	189.1
[M+HCOO]-	450.23047	209.4
[M+CH3COO]-	464.24612	225.4
[M+Na-2H]-	426.20694	195.1
[M]+	405.23172	200.6
[M]-	405.23282	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.23955

193.4

[M+Na]+

428.22149

198.3

[M-H]-

404.22499

201.2

[M+NH4]+

423.26609

207.4

[M+K]+

444.19543

200.7

[M+H-H2O]+

388.22953

189.1

[M+HCOO]-

450.23047

209.4

[M+CH3COO]-

464.24612

225.4

[M+Na-2H]-

426.20694

195.1

[M]+

405.23172

200.6

[M]-

405.23282

200.6

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

220587-29-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe