CID 10036605

3,4-pyrrolidinediol, 2-(hydroxymethyl)-5-(4-hydroxyphenyl)-, (2r,3r,4s,5s)-

Structural Information

Molecular Formula
C11H15NO4
SMILES
C1=CC(=CC=C1[C@H]2[C@@H]([C@H]([C@@H](N2)CO)O)O)O
InChI
InChI=1S/C11H15NO4/c13-5-8-10(15)11(16)9(12-8)6-1-3-7(14)4-2-6/h1-4,8-16H,5H2/t8-,9-,10-,11-/m0/s1
InChIKey
BRPXIQPSCKPBLH-NAKRPEOUSA-N
Compound name
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

225.10011 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.107386 149.5
[M+Na]+ 248.089328 156.4
[M-H]- 224.092834 148.8
[M+NH4]+ 243.133933 165.0
[M+K]+ 264.063268 151.6
[M+H-H2O]+ 208.097370 143.8
[M+HCOO]- 270.098311 164.6
[M+CH3COO]- 284.113961 177.4
[M+Na-2H]- 246.074776 149.7
[M]+ 225.09956142 144.1
[M]- 225.10065858 144.1
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.