CID 72941923

Am-114

Structural Information

Molecular Formula
C20H21B2NO5
SMILES
B(O)(O)C1=CC=C(C=C1)/C=C/2\C(=O)/C(=C\C3=CC=C(C=C3)B(O)O)/CN(C2)C
InChI
InChI=1S/C20H21B2NO5/c1-23-12-16(10-14-2-6-18(7-3-14)21(25)26)20(24)17(13-23)11-15-4-8-19(9-5-15)22(27)28/h2-11,25-28H,12-13H2,1H3/b16-10-,17-11-
InChIKey
SRPIKXGUPAKTIZ-APGQMXJTSA-N
Compound name
[4-[(Z)-[(5Z)-5-[(4-boronophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

377.16058 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16786 187.6
[M+Na]+ 400.14980 191.6
[M-H]- 376.15330 190.2
[M+NH4]+ 395.19440 194.9
[M+K]+ 416.12374 185.6
[M+H-H2O]+ 360.15784 178.8
[M+HCOO]- 422.15878 198.5
[M+CH3COO]- 436.17443 210.5
[M+Na-2H]- 398.13525 184.1
[M]+ 377.16003 181.4
[M]- 377.16113 181.4
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.