CID 5287612

1-amino-2,3-dihydroxy-5-hydroxymethyl cyclohex-5-ene

Structural Information

Molecular Formula
C7H13NO3
SMILES
C1[C@@H]([C@H]([C@H](C=C1CO)N)O)O
InChI
InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1
InChIKey
BMZJPVSGERKRHP-ACZMJKKPSA-N
Compound name
(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.08954 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.09682 133.0
[M+Na]+ 182.07876 139.8
[M-H]- 158.08226 132.4
[M+NH4]+ 177.12336 151.7
[M+K]+ 198.05270 137.2
[M+H-H2O]+ 142.08680 128.3
[M+HCOO]- 204.08774 151.7
[M+CH3COO]- 218.10339 172.5
[M+Na-2H]- 180.06421 135.8
[M]+ 159.08899 127.4
[M]- 159.09009 127.4
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

No patent data available for this compound.