CID 170455924

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

Structural Information

Molecular Formula
C16H17N3O6S
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CO
InChI
InChI=1S/C16H17N3O6S/c17-10(7-1-3-9(21)4-2-7)13(22)18-11-14(23)19-12(16(24)25)8(5-20)6-26-15(11)19/h1-4,10-11,15,20-21H,5-6,17H2,(H,18,22)(H,24,25)/t10-,11-,15-/m1/s1
InChIKey
VHMRYASBOWBMND-UEKVPHQBSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-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

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.091076 186.3
[M+Na]+ 402.073018 186.8
[M-H]- 378.076524 186.3
[M+NH4]+ 397.117623 187.6
[M+K]+ 418.046958 187.3
[M+H-H2O]+ 362.081060 171.3
[M+HCOO]- 424.082001 193.0
[M+CH3COO]- 438.097651 219.7
[M+Na-2H]- 400.058466 182.5
[M]+ 379.08325142 192.4
[M]- 379.08434858 192.4
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.