CID 29046312

2243562-30-1

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]+ 316.084946 169.3
[M+Na]+ 338.066888 173.4
[M-H]- 314.070394 170.8
[M+NH4]+ 333.111493 182.4
[M+K]+ 354.040828 171.4
[M+H-H2O]+ 298.074930 162.4
[M+HCOO]- 360.075871 184.1
[M+CH3COO]- 374.091521 200.3
[M+Na-2H]- 336.052336 170.5
[M]+ 315.07712142 173.3
[M]- 315.07821858 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.