CID 11120569

Cis-1-benzoyl-4-((4-methylsulfonyl)oxy)-l-proline

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 168.0
[M+Na]+ 336.05122 174.4
[M-H]- 312.05472 172.2
[M+NH4]+ 331.09582 182.3
[M+K]+ 352.02516 172.3
[M+H-H2O]+ 296.05926 161.8
[M+HCOO]- 358.06020 181.1
[M+CH3COO]- 372.07585 196.7
[M+Na-2H]- 334.03667 167.2
[M]+ 313.06145 170.6
[M]- 313.06255 170.6
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