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 182.5
[M+Na]+ 391.09344 184.4
[M-H]- 367.09694 181.7
[M+NH4]+ 386.13804 193.5
[M+K]+ 407.06738 181.8
[M+H-H2O]+ 351.10148 177.2
[M+HCOO]- 413.10242 189.2
[M+CH3COO]- 427.11807 207.2
[M+Na-2H]- 389.07889 177.7
[M]+ 368.10367 179.8
[M]- 368.10477 179.8
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.