CID 98994

Penicilloate

Structural Information

Molecular Formula
C16H20N2O5S
SMILES
CC1(C(NC(S1)C(C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
InChIKey
HCYWNSXLUZRKJX-UHFFFAOYSA-N
Compound name
2-[carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

78
References

266
Patents

352.10928 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11656 180.2
[M+Na]+ 375.09850 183.2
[M-H]- 351.10200 180.9
[M+NH4]+ 370.14310 192.9
[M+K]+ 391.07244 180.0
[M+H-H2O]+ 335.10654 174.5
[M+HCOO]- 397.10748 189.3
[M+CH3COO]- 411.12313 205.9
[M+Na-2H]- 373.08395 176.4
[M]+ 352.10873 178.5
[M]- 352.10983 178.5
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

No patent data available for this compound.