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]+ 226.10739 149.5
[M+Na]+ 248.08933 156.4
[M-H]- 224.09283 148.8
[M+NH4]+ 243.13393 165.0
[M+K]+ 264.06327 151.6
[M+H-H2O]+ 208.09737 143.8
[M+HCOO]- 270.09831 164.6
[M+CH3COO]- 284.11396 177.4
[M+Na-2H]- 246.07478 149.7
[M]+ 225.09956 144.1
[M]- 225.10066 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.