CID 170454188

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

Structural Information

Molecular Formula
C16H21N3O5S
SMILES
CC1(CS[C@@H]2[C@@H](C(=O)N2C1C(=O)O)NC(=O)[C@@H](C3=CCC=CC3)N)O
InChI
InChI=1S/C16H21N3O5S/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/h2-3,6,9-11,14,24H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t9-,10-,11?,14-,16?/m1/s1
InChIKey
AYSCGOSDSYNVAZ-ZXDZCNDISA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]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

367.12018 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.127456 185.2
[M+Na]+ 390.109398 184.9
[M-H]- 366.112904 185.6
[M+NH4]+ 385.154003 189.5
[M+K]+ 406.083338 185.9
[M+H-H2O]+ 350.117440 171.8
[M+HCOO]- 412.118381 190.4
[M+CH3COO]- 426.134031 218.2
[M+Na-2H]- 388.094846 182.1
[M]+ 367.11963142 189.2
[M]- 367.12072858 189.2
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.