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

165
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

literature stripe

Patent stripe

patents stripe