CID 54463964

Schembl7035130

Structural Information

Molecular Formula
C7H13NO4
SMILES
CC(=O)N1C[C@H]([C@@H]([C@H]1CO)O)O
InChI
InChI=1S/C7H13NO4/c1-4(10)8-2-6(11)7(12)5(8)3-9/h5-7,9,11-12H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKey
XDOMDUAGAGUPQX-FSDSQADBSA-N
Compound name
1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

175.08446 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.09174 137.1
[M+Na]+ 198.07368 144.5
[M-H]- 174.07718 135.6
[M+NH4]+ 193.11828 156.1
[M+K]+ 214.04762 142.9
[M+H-H2O]+ 158.08172 132.3
[M+HCOO]- 220.08266 154.2
[M+CH3COO]- 234.09831 172.3
[M+Na-2H]- 196.05913 137.4
[M]+ 175.08391 134.4
[M]- 175.08501 134.4
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.