CID 53424531

188745-02-0

Structural Information

Molecular Formula
C12H15NO5
SMILES
C1=CC(=CC=C1C2C(C(C(N2)CO)O)O)C(=O)O
InChI
InChI=1S/C12H15NO5/c14-5-8-10(15)11(16)9(13-8)6-1-3-7(4-2-6)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)
InChIKey
VVHVIKYNRGURSR-UHFFFAOYSA-N
Compound name
4-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.09502 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10230 156.8
[M+Na]+ 276.08424 164.9
[M+NH4]+ 271.12884 161.3
[M+K]+ 292.05818 164.5
[M-H]- 252.08774 155.3
[M+Na-2H]- 274.06969 158.0
[M]+ 253.09447 156.9
[M]- 253.09557 156.9
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.