CID 52921568

Penicilloic acid

Structural Information

Molecular Formula
C9H14N2O5S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC=O)C(=O)O)C
InChI
InChI=1S/C9H14N2O5S/c1-9(2)5(8(15)16)11-6(17-9)4(7(13)14)10-3-12/h3-6,11H,1-2H3,(H,10,12)(H,13,14)(H,15,16)/t4-,5-,6+/m0/s1
InChIKey
OPEGYZAATHKDEM-HCWXCVPCSA-N
Compound name
(2R,4S)-2-[(R)-carboxy(formamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

326
Patents

262.06235 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.06963 155.6
[M+Na]+ 285.05157 160.5
[M-H]- 261.05507 153.4
[M+NH4]+ 280.09617 172.2
[M+K]+ 301.02551 158.3
[M+H-H2O]+ 245.05961 151.3
[M+HCOO]- 307.06055 166.2
[M+CH3COO]- 321.07620 188.9
[M+Na-2H]- 283.03702 153.4
[M]+ 262.06180 154.1
[M]- 262.06290 154.1
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.