CID 29046312

Rel-(2r)-2-{[(benzyloxy)carbonyl]amino}-4-methanesulfonylbutanoic acid

Structural Information

Molecular Formula
C13H17NO6S
SMILES
CS(=O)(=O)CC[C@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H17NO6S/c1-21(18,19)8-7-11(12(15)16)14-13(17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)/t11-/m1/s1
InChIKey
NQBRKHHSCUAJBE-LLVKDONJSA-N
Compound name
(2R)-4-methylsulfonyl-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07767 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08495 169.3
[M+Na]+ 338.06689 173.4
[M-H]- 314.07039 170.8
[M+NH4]+ 333.11149 182.4
[M+K]+ 354.04083 171.4
[M+H-H2O]+ 298.07493 162.4
[M+HCOO]- 360.07587 184.1
[M+CH3COO]- 374.09152 200.3
[M+Na-2H]- 336.05234 170.5
[M]+ 315.07712 173.3
[M]- 315.07822 173.3
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.