CID 58746869

119771-23-2

Structural Information

Molecular Formula
C14H20BNO6
SMILES
B(C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C14H20BNO6/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)15(20)21/h4-7,11,20-21H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey
SGRRXMOSJYUMBY-NSHDSACASA-N
Compound name
(2S)-3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

309.13837 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14565 169.3
[M+Na]+ 332.12759 172.4
[M-H]- 308.13109 168.4
[M+NH4]+ 327.17219 181.3
[M+K]+ 348.10153 171.9
[M+H-H2O]+ 292.13563 163.2
[M+HCOO]- 354.13657 184.6
[M+CH3COO]- 368.15222 200.7
[M+Na-2H]- 330.11304 169.1
[M]+ 309.13782 169.3
[M]- 309.13892 169.3
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

patents stripe