CID 170456337

(6r,7r)-7-[(2-cyclohexa-1,4-dien-1-yl-2-oxoacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C16H16N2O5S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=O)C3=CCC=CC3)SC1)C(=O)O
InChI
InChI=1S/C16H16N2O5S/c1-8-7-24-15-10(14(21)18(15)11(8)16(22)23)17-13(20)12(19)9-5-3-2-4-6-9/h2-3,6,10,15H,4-5,7H2,1H3,(H,17,20)(H,22,23)/t10-,15-/m1/s1
InChIKey
ZMXBXLYVTYOQRQ-MEBBXXQBSA-N
Compound name
(6R,7R)-7-[(2-cyclohexa-1,4-dien-1-yl-2-oxoacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.078 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.085276 176.1
[M+Na]+ 371.067218 177.9
[M-H]- 347.070724 179.1
[M+NH4]+ 366.111823 180.7
[M+K]+ 387.041158 178.6
[M+H-H2O]+ 331.075260 161.8
[M+HCOO]- 393.076201 184.5
[M+CH3COO]- 407.091851 214.7
[M+Na-2H]- 369.052666 173.3
[M]+ 348.07745142 183.8
[M]- 348.07854858 183.8
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.