CID 26202186

52321-07-0

Structural Information

Molecular Formula
C13H15NO4
SMILES
C1C[C@H](N([C@H]1C(=O)O)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H15NO4/c15-12(16)10-6-7-11(13(17)18)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)(H,17,18)/t10-,11+
InChIKey
QREMUNONTQIPQO-PHIMTYICSA-N
Compound name
(2S,5R)-1-benzylpyrrolidine-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

249.10011 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.107386 155.3
[M+Na]+ 272.089328 160.8
[M-H]- 248.092834 157.8
[M+NH4]+ 267.133933 171.0
[M+K]+ 288.063268 158.0
[M+H-H2O]+ 232.097370 148.4
[M+HCOO]- 294.098311 172.8
[M+CH3COO]- 308.113961 187.9
[M+Na-2H]- 270.074776 154.8
[M]+ 249.09956142 152.6
[M]- 249.10065858 152.6
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

patents stripe