CID 46836890

Epetraborole

Structural Information

Molecular Formula
C11H16BNO4
SMILES
B1(C2=C(C=CC=C2OCCCO)[C@H](O1)CN)O
InChI
InChI=1S/C11H16BNO4/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10/h1,3-4,10,14-15H,2,5-7,13H2/t10-/m1/s1
InChIKey
FXQIIDINBDJDKL-SNVBAGLBSA-N
Compound name
3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

137
Patents

237.11723 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.124506 150.0
[M+Na]+ 260.106448 157.2
[M-H]- 236.109954 152.1
[M+NH4]+ 255.151053 167.8
[M+K]+ 276.080388 155.2
[M+H-H2O]+ 220.114490 144.5
[M+HCOO]- 282.115431 170.0
[M+CH3COO]- 296.131081 188.8
[M+Na-2H]- 258.091896 154.1
[M]+ 237.11668142 151.2
[M]- 237.11777858 151.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe