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 155.6
[M+Na]+ 276.08424 161.7
[M-H]- 252.08774 154.7
[M+NH4]+ 271.12884 169.6
[M+K]+ 292.05818 157.5
[M+H-H2O]+ 236.09228 149.7
[M+HCOO]- 298.09322 169.7
[M+CH3COO]- 312.10887 183.0
[M+Na-2H]- 274.06969 154.2
[M]+ 253.09447 150.6
[M]- 253.09557 150.6
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.