CID 96439

Penicilloic v acid

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
1
Annotation Hits

0
References

2
Patents

368.10422 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11150 182.0
[M+Na]+ 391.09344 186.2
[M+NH4]+ 386.13804 186.2
[M+K]+ 407.06738 183.6
[M-H]- 367.09694 179.8
[M+Na-2H]- 389.07889 183.8
[M]+ 368.10367 181.7
[M]- 368.10477 181.7
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