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 172.8
[M+Na]+ 346.12209 180.9
[M-H]- 322.12559 177.7
[M+NH4]+ 341.16669 182.1
[M+K]+ 362.09603 175.8
[M+H-H2O]+ 306.13013 165.9
[M+HCOO]- 368.13107 185.9
[M+CH3COO]- 382.14672 181.8
[M+Na-2H]- 344.10754 176.1
[M]+ 323.13232 172.1
[M]- 323.13342 172.1
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.