CID 71588767

(s)-4-(3-(3-(benzyloxycarbonyl)-5-oxo-oxazolidin-4yl)propanamido)-phenylboronic acid

Structural Information

Molecular Formula
C20H21BN2O7
SMILES
B(C1=CC=C(C=C1)NC(=O)CC[C@H]2C(=O)OCN2C(=O)OCC3=CC=CC=C3)(O)O
InChI
InChI=1S/C20H21BN2O7/c24-18(22-16-8-6-15(7-9-16)21(27)28)11-10-17-19(25)30-13-23(17)20(26)29-12-14-4-2-1-3-5-14/h1-9,17,27-28H,10-13H2,(H,22,24)/t17-/m0/s1
InChIKey
GQUZTWZAMIANOT-KRWDZBQOSA-N
Compound name
[4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.1442 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.15148 193.3
[M+Na]+ 435.13342 195.9
[M-H]- 411.13692 199.4
[M+NH4]+ 430.17802 200.0
[M+K]+ 451.10736 194.5
[M+H-H2O]+ 395.14146 184.0
[M+HCOO]- 457.14240 209.3
[M+CH3COO]- 471.15805 219.5
[M+Na-2H]- 433.11887 191.4
[M]+ 412.14365 193.8
[M]- 412.14475 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.