CID 46739064

[4-(phenyl-boc-aminomethyl)phenyl] boronic acid pinacol ester

Structural Information

Molecular Formula
C24H32BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN(C3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C24H32BNO4/c1-22(2,3)28-21(27)26(20-11-9-8-10-12-20)17-18-13-15-19(16-14-18)25-29-23(4,5)24(6,7)30-25/h8-16H,17H2,1-7H3
InChIKey
YDCLTCJXOKINJZ-UHFFFAOYSA-N
Compound name
tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.24243 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.24971 198.0
[M+Na]+ 432.23165 203.7
[M-H]- 408.23515 210.3
[M+NH4]+ 427.27625 212.2
[M+K]+ 448.20559 204.6
[M+H-H2O]+ 392.23969 191.1
[M+HCOO]- 454.24063 216.2
[M+CH3COO]- 468.25628 228.6
[M+Na-2H]- 430.21710 200.5
[M]+ 409.24188 203.7
[M]- 409.24298 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.