CID 148293990

Pf-07038124

Structural Information

Molecular Formula
C18H22BNO4
SMILES
B1(C[C@@H](CO1)C2=CN=CC(=C2)C3=CC(=C(C=C3)OC)OCCC)O
InChI
InChI=1S/C18H22BNO4/c1-3-6-23-18-8-13(4-5-17(18)22-2)14-7-15(11-20-10-14)16-9-19(21)24-12-16/h4-5,7-8,10-11,16,21H,3,6,9,12H2,1-2H3/t16-/m0/s1
InChIKey
KXVKOYCGACSUPP-INIZCTEOSA-N
Compound name
3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(4-methoxy-3-propoxyphenyl)pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34
Patents

327.16418 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17146 175.8
[M+Na]+ 350.15340 182.4
[M-H]- 326.15690 183.6
[M+NH4]+ 345.19800 188.2
[M+K]+ 366.12734 179.8
[M+H-H2O]+ 310.16144 167.0
[M+HCOO]- 372.16238 194.9
[M+CH3COO]- 386.17803 205.9
[M+Na-2H]- 348.13885 176.7
[M]+ 327.16363 178.5
[M]- 327.16473 178.5
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