CID 170454860

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

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
CC1CS[C@@H]2[C@@H](C(=O)N2C1C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N
InChI
InChI=1S/C16H19N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,7,10-12,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t7?,10-,11-,12?,15-/m1/s1
InChIKey
JARBPENXTYOQHW-OFIYRJSQSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.10455 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.111826 184.2
[M+Na]+ 388.093768 184.7
[M-H]- 364.097274 185.2
[M+NH4]+ 383.138373 186.9
[M+K]+ 404.067708 185.3
[M+H-H2O]+ 348.101810 169.4
[M+HCOO]- 410.102751 190.8
[M+CH3COO]- 424.118401 219.6
[M+Na-2H]- 386.079216 179.6
[M]+ 365.10400142 189.4
[M]- 365.10509858 189.4
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.