CID 444650

(3r)-3-ethyl-n-[(4-methylphenyl)sulfonyl]-l-aspartic acid

Structural Information

Molecular Formula
C13H17NO6S
SMILES
CC[C@H]([C@@H](C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C)C(=O)O
InChI
InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKey
KPHLTCNXHCHMOW-MNOVXSKESA-N
Compound name
(2R,3S)-2-ethyl-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

315.07767 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.084946 167.7
[M+Na]+ 338.066888 171.6
[M-H]- 314.070394 168.0
[M+NH4]+ 333.111493 180.0
[M+K]+ 354.040828 169.5
[M+H-H2O]+ 298.074930 161.3
[M+HCOO]- 360.075871 179.8
[M+CH3COO]- 374.091521 201.7
[M+Na-2H]- 336.052336 166.8
[M]+ 315.07712142 169.7
[M]- 315.07821858 169.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe