CID 170454910

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

Structural Information

Molecular Formula
C16H17N3O6S
SMILES
CC1=C([N+]2([C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)[O-])C(=O)O
InChI
InChI=1S/C16H17N3O6S/c1-7-6-26-15-11(14(22)19(15,25)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-,19?/m1/s1
InChIKey
JOAGRFLAVAUWMD-RFHITOPQSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]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

379.0838 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.091076 180.9
[M+Na]+ 402.073018 181.4
[M-H]- 378.076524 180.8
[M+NH4]+ 397.117623 183.9
[M+K]+ 418.046958 176.7
[M+H-H2O]+ 362.081060 171.6
[M+HCOO]- 424.082001 187.8
[M+CH3COO]- 438.097651 209.0
[M+Na-2H]- 400.058466 181.3
[M]+ 379.08325142 184.2
[M]- 379.08434858 184.2
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.