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 182.5
[M+Na]+ 391.09344 185.2
[M-H]- 367.09694 183.1
[M+NH4]+ 386.13804 194.4
[M+K]+ 407.06738 182.7
[M+H-H2O]+ 351.10148 176.7
[M+HCOO]- 413.10242 191.8
[M+CH3COO]- 427.11807 208.2
[M+Na-2H]- 389.07889 179.1
[M]+ 368.10367 182.2
[M]- 368.10477 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