CID 170455250

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

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
CC1(CS[C@@H]2[C@@H](C(=O)N2C1C(=O)O)NC(=O)[C@@H](C3=CC=CC=C3)N)O
InChI
InChI=1S/C16H19N3O5S/c1-16(24)7-25-14-10(13(21)19(14)11(16)15(22)23)18-12(20)9(17)8-5-3-2-4-6-8/h2-6,9-11,14,24H,7,17H2,1H3,(H,18,20)(H,22,23)/t9-,10-,11?,14-,16?/m1/s1
InChIKey
NHKKOJNWNSAOQK-ZXDZCNDISA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-hydroxy-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

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.111826 184.9
[M+Na]+ 388.093768 185.6
[M-H]- 364.097274 185.8
[M+NH4]+ 383.138373 189.4
[M+K]+ 404.067708 186.4
[M+H-H2O]+ 348.101810 171.3
[M+HCOO]- 410.102751 191.6
[M+CH3COO]- 424.118401 217.8
[M+Na-2H]- 386.079216 182.5
[M]+ 365.10400142 190.3
[M]- 365.10509858 190.3
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.