CID 441128

Thienamycin

Structural Information

Molecular Formula
C11H16N2O4S
SMILES
C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O
InChI
InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1
InChIKey
WKDDRNSBRWANNC-ATRFCDNQSA-N
Compound name
(5R,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

81
References

41645
Patents

272.08307 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09035 161.7
[M+Na]+ 295.07229 165.6
[M-H]- 271.07579 161.2
[M+NH4]+ 290.11689 171.2
[M+K]+ 311.04623 165.9
[M+H-H2O]+ 255.08033 150.0
[M+HCOO]- 317.08127 171.9
[M+CH3COO]- 331.09692 199.4
[M+Na-2H]- 293.05774 157.2
[M]+ 272.08252 171.4
[M]- 272.08362 171.4
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