CID 137888283

[3-({6'-hydroxy-2',3'-dihydro-1'h-spiro[cyclopropane-1,4'-isoquinolin]-2'-yl}carbonyl)phenyl]boronic acid

Structural Information

Molecular Formula
C18H18BNO4
SMILES
B(C1=CC(=CC=C1)C(=O)N2CC3=C(C=C(C=C3)O)C4(C2)CC4)(O)O
InChI
InChI=1S/C18H18BNO4/c21-15-5-4-13-10-20(11-18(6-7-18)16(13)9-15)17(22)12-2-1-3-14(8-12)19(23)24/h1-5,8-9,21,23-24H,6-7,10-11H2
InChIKey
RQCTVRPFIFKWGT-UHFFFAOYSA-N
Compound name
[3-(6-hydroxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.13287 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14015 177.9
[M+Na]+ 346.12209 191.8
[M+NH4]+ 341.16669 187.0
[M+K]+ 362.09603 185.6
[M-H]- 322.12559 187.9
[M+Na-2H]- 344.10754 186.8
[M]+ 323.13232 183.9
[M]- 323.13342 183.9
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.