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]+ 176.091736 137.1
[M+Na]+ 198.073678 144.5
[M-H]- 174.077184 135.6
[M+NH4]+ 193.118283 156.1
[M+K]+ 214.047618 142.9
[M+H-H2O]+ 158.081720 132.3
[M+HCOO]- 220.082661 154.2
[M+CH3COO]- 234.098311 172.3
[M+Na-2H]- 196.059126 137.4
[M]+ 175.08391142 134.4
[M]- 175.08500858 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

literature stripe

Patent stripe

patents stripe