CID 170455828

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

Structural Information

Molecular Formula
C16H17N3O8S2
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)OS(=O)(=O)O)N)SC1)C(=O)O
InChI
InChI=1S/C16H17N3O8S2/c1-7-6-28-15-11(14(21)19(15)12(7)16(22)23)18-13(20)10(17)8-2-4-9(5-3-8)27-29(24,25)26/h2-5,10-11,15H,6,17H2,1H3,(H,18,20)(H,22,23)(H,24,25,26)/t10-,11-,15-/m1/s1
InChIKey
UDAGUJKSRDNTBO-UEKVPHQBSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-sulfooxyphenyl)acetyl]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

443.04572 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.052996 193.3
[M+Na]+ 466.034938 191.8
[M-H]- 442.038444 192.7
[M+NH4]+ 461.079543 191.8
[M+K]+ 482.008878 192.7
[M+H-H2O]+ 426.042980 177.8
[M+HCOO]- 488.043921 194.6
[M+CH3COO]- 502.059571 229.3
[M+Na-2H]- 464.020386 192.0
[M]+ 443.04517142 202.1
[M]- 443.04626858 202.1
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.