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

209
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

literature stripe

Patent stripe

patents stripe