CID 96439

Dtxsid20909263

Structural Information

Molecular Formula
C16H20N2O6S
SMILES
CC1(C(NC(S1)C(C(=O)O)NC(=O)COC2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
InChIKey
FJTUHYOOCYRLJI-UHFFFAOYSA-N
Compound name
2-[carboxy-[(2-phenoxyacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

5
Patents

368.10422 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.111496 182.5
[M+Na]+ 391.093438 185.2
[M-H]- 367.096944 183.1
[M+NH4]+ 386.138043 194.4
[M+K]+ 407.067378 182.7
[M+H-H2O]+ 351.101480 176.7
[M+HCOO]- 413.102421 191.8
[M+CH3COO]- 427.118071 208.2
[M+Na-2H]- 389.078886 179.1
[M]+ 368.10367142 182.2
[M]- 368.10476858 182.2
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