CID 101710384

7k9602530g

Structural Information

Molecular Formula
C18H18ClNO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N([C@@H](CC2=CC=CC=C2)C(=O)O)C(=O)CCl
InChI
InChI=1S/C18H18ClNO5S/c1-13-7-9-15(10-8-13)26(24,25)20(17(21)12-19)16(18(22)23)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,22,23)/t16-/m0/s1
InChIKey
FQGPFIVHBQIVKG-INIZCTEOSA-N
Compound name
(2S)-2-[(2-chloroacetyl)-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

395.05942 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.06670 185.8
[M+Na]+ 418.04864 191.0
[M-H]- 394.05214 192.4
[M+NH4]+ 413.09324 197.3
[M+K]+ 434.02258 187.0
[M+H-H2O]+ 378.05668 179.0
[M+HCOO]- 440.05762 196.5
[M+CH3COO]- 454.07327 217.7
[M+Na-2H]- 416.03409 186.0
[M]+ 395.05887 192.0
[M]- 395.05997 192.0
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