CID 17998917

[4-(ethyl-3'-piperidinecarboxylate-1-carbonyl)phenyl]boronic acid pinacol ester

Structural Information

Molecular Formula
C21H30BNO5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N3CCCC(C3)C(=O)OCC
InChI
InChI=1S/C21H30BNO5/c1-6-26-19(25)16-8-7-13-23(14-16)18(24)15-9-11-17(12-10-15)22-27-20(2,3)21(4,5)28-22/h9-12,16H,6-8,13-14H2,1-5H3
InChIKey
YQADGHATUTVIEA-UHFFFAOYSA-N
Compound name
ethyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.2217 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.22898 190.0
[M+Na]+ 410.21092 195.0
[M-H]- 386.21442 199.1
[M+NH4]+ 405.25552 203.1
[M+K]+ 426.18486 195.4
[M+H-H2O]+ 370.21896 183.0
[M+HCOO]- 432.21990 203.0
[M+CH3COO]- 446.23555 219.2
[M+Na-2H]- 408.19637 188.5
[M]+ 387.22115 191.6
[M]- 387.22225 191.6
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.