CID 11120569

120807-02-5

Structural Information

Molecular Formula
C13H15NO6S
SMILES
CS(=O)(=O)O[C@H]1C[C@H](N(C1)C(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H15NO6S/c1-21(18,19)20-10-7-11(13(16)17)14(8-10)12(15)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,16,17)/t10-,11-/m0/s1
InChIKey
ZLUIBJGFQFHEPT-QWRGUYRKSA-N
Compound name
(2S,4S)-1-benzoyl-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

313.062 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06928 168.1
[M+Na]+ 336.05122 175.8
[M+NH4]+ 331.09582 172.5
[M+K]+ 352.02516 173.8
[M-H]- 312.05472 166.7
[M+Na-2H]- 334.03667 170.4
[M]+ 313.06145 168.7
[M]- 313.06255 168.7
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