CID 170456051

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

Structural Information

Molecular Formula
C16H17N3O6S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC(=C(C=C3)O)O)N)SC1)C(=O)O
InChI
InChI=1S/C16H17N3O6S/c1-6-5-26-15-11(14(23)19(15)12(6)16(24)25)18-13(22)10(17)7-2-3-8(20)9(21)4-7/h2-4,10-11,15,20-21H,5,17H2,1H3,(H,18,22)(H,24,25)/t10-,11-,15-/m1/s1
InChIKey
WPYMBOGGVXQRFH-UEKVPHQBSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(3,4-dihydroxyphenyl)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

379.0838 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.091076 187.6
[M+Na]+ 402.073018 188.9
[M-H]- 378.076524 187.9
[M+NH4]+ 397.117623 189.2
[M+K]+ 418.046958 189.5
[M+H-H2O]+ 362.081060 172.8
[M+HCOO]- 424.082001 194.2
[M+CH3COO]- 438.097651 221.1
[M+Na-2H]- 400.058466 183.0
[M]+ 379.08325142 194.1
[M]- 379.08434858 194.1
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.