CID 10464642

1h-azepine-3,4,5,6-tetrol, hexahydro-, (3s,4r,5r,6s)-

Structural Information

Molecular Formula
C6H13NO4
SMILES
C1[C@@H]([C@@H]([C@H]([C@H](CN1)O)O)O)O
InChI
InChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKey
MRFFNLOQLBWKPJ-BXKVDMCESA-N
Compound name
(3S,4S,5S,6S)-azepane-3,4,5,6-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

163.08446 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.091736 130.8
[M+Na]+ 186.073678 134.6
[M-H]- 162.077184 127.7
[M+NH4]+ 181.118283 145.7
[M+K]+ 202.047618 137.2
[M+H-H2O]+ 146.081720 125.6
[M+HCOO]- 208.082661 143.4
[M+CH3COO]- 222.098311 168.3
[M+Na-2H]- 184.059126 132.7
[M]+ 163.08391142 120.6
[M]- 163.08500858 120.6
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.