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
(2R,5S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

249.10011 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10739 155.3
[M+Na]+ 272.08933 160.8
[M-H]- 248.09283 157.8
[M+NH4]+ 267.13393 171.0
[M+K]+ 288.06327 158.0
[M+H-H2O]+ 232.09737 148.4
[M+HCOO]- 294.09831 172.8
[M+CH3COO]- 308.11396 187.9
[M+Na-2H]- 270.07478 154.8
[M]+ 249.09956 152.6
[M]- 249.10066 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