CID 170455777

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

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
CC1=C([N+]2([C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)[O-])C(=O)O
InChI
InChI=1S/C16H19N3O5S/c1-8-7-25-15-11(14(21)19(15,24)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-,19?/m1/s1
InChIKey
SUNPYRJLSQJQIY-RFHITOPQSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-1-oxido-8-oxo-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.10455 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.111826 178.0
[M+Na]+ 388.093768 177.9
[M-H]- 364.097274 178.8
[M+NH4]+ 383.138373 182.3
[M+K]+ 404.067708 173.3
[M+H-H2O]+ 348.101810 168.7
[M+HCOO]- 410.102751 185.1
[M+CH3COO]- 424.118401 208.1
[M+Na-2H]- 386.079216 178.3
[M]+ 365.10400142 180.1
[M]- 365.10509858 180.1
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.