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

27
Patents

163.08446 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.09174 130.8
[M+Na]+ 186.07368 134.6
[M-H]- 162.07718 127.7
[M+NH4]+ 181.11828 145.7
[M+K]+ 202.04762 137.2
[M+H-H2O]+ 146.08172 125.6
[M+HCOO]- 208.08266 143.4
[M+CH3COO]- 222.09831 168.3
[M+Na-2H]- 184.05913 132.7
[M]+ 163.08391 120.6
[M]- 163.08501 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

patents stripe