CID 10080697

(3s,4r,5r,6s)-azepane-3,4,5,6-tetrol

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-UNTFVMJOSA-N
Compound name
(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
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

literature stripe

Patent stripe

patents stripe