CID 255293

Penilloic acid

Structural Information

Molecular Formula
C15H20N2O3S
SMILES
CC1(C(NC(S1)CNC(=O)CC2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKey
LRWFMQCGNBOTQP-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

31
Patents

308.11948 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12676 171.3
[M+Na]+ 331.10870 178.6
[M+NH4]+ 326.15330 178.4
[M+K]+ 347.08264 172.5
[M-H]- 307.11220 172.0
[M+Na-2H]- 329.09415 175.6
[M]+ 308.11893 172.7
[M]- 308.12003 172.7
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