CID 6914605

Ampicilloic acid

Structural Information

Molecular Formula
C16H21N3O5S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=CC=C2)N)C(=O)O)C
InChI
InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13-/m1/s1
InChIKey
KDAWOPKDXRJNHV-MPPDQPJWSA-N
Compound name
(2R,4S)-2-[(R)-[[(2R)-2-amino-2-phenylacetyl]amino]-carboxymethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

367.12018 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.12746 183.0
[M+Na]+ 390.10940 184.7
[M-H]- 366.11290 183.1
[M+NH4]+ 385.15400 194.3
[M+K]+ 406.08334 182.0
[M+H-H2O]+ 350.11744 177.2
[M+HCOO]- 412.11838 191.4
[M+CH3COO]- 426.13403 212.1
[M+Na-2H]- 388.09485 178.1
[M]+ 367.11963 179.0
[M]- 367.12073 179.0
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.