CID 140751856

Schembl16936740

Structural Information

Molecular Formula
C21H32BNO5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3(CCN(C3)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C21H32BNO5/c1-18(2,3)26-17(24)23-13-12-21(25,14-23)15-8-10-16(11-9-15)22-27-19(4,5)20(6,7)28-22/h8-11,25H,12-14H2,1-7H3
InChIKey
BUSWJDDWQQOGDB-UHFFFAOYSA-N
Compound name
tert-butyl 3-hydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

389.23737 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.24465 185.2
[M+Na]+ 412.22659 192.0
[M-H]- 388.23009 194.1
[M+NH4]+ 407.27119 202.0
[M+K]+ 428.20053 192.5
[M+H-H2O]+ 372.23463 181.7
[M+HCOO]- 434.23557 198.4
[M+CH3COO]- 448.25122 215.8
[M+Na-2H]- 410.21204 186.7
[M]+ 389.23682 188.7
[M]- 389.23792 188.7
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

patents stripe