CID 102263595

Chembl3544572

Structural Information

Molecular Formula
C16H20N2O6S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)C(C2=CC=CC=C2)O)C(=O)O)C
InChI
InChI=1S/C16H20N2O6S/c1-16(2)11(15(23)24)18-13(25-16)9(14(21)22)17-12(20)10(19)8-6-4-3-5-7-8/h3-7,9-11,13,18-19H,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t9-,10?,11-,13+/m0/s1
InChIKey
BWTFYDWYANZTFC-UPHJKXPDSA-N
Compound name
(2R,4S)-2-[(R)-carboxy-[(2-hydroxy-2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.10422 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11150 181.1
[M+Na]+ 391.09344 184.3
[M+NH4]+ 386.13804 184.8
[M+K]+ 407.06738 183.0
[M-H]- 367.09694 178.2
[M+Na-2H]- 389.07889 182.1
[M]+ 368.10367 180.4
[M]- 368.10477 180.4
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

No patent data available for this compound.