CID 170454754

(2s,5r,6r)-6-[[(2r)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)CO
InChI
InChI=1S/C16H19N3O5S/c1-16(7-20)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)8-5-3-2-4-6-8/h2-6,9-11,14,20H,7,17H2,1H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-,16?/m1/s1
InChIKey
HVYKMNKBJKOGPP-CYMCBZLMSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.10455 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.111826 185.9
[M+Na]+ 388.093768 187.2
[M-H]- 364.097274 187.7
[M+NH4]+ 383.138373 192.4
[M+K]+ 404.067708 187.7
[M+H-H2O]+ 348.101810 173.4
[M+HCOO]- 410.102751 194.7
[M+CH3COO]- 424.118401 216.9
[M+Na-2H]- 386.079216 182.1
[M]+ 365.10400142 193.4
[M]- 365.10509858 193.4
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.