CID 170455698

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

Structural Information

Molecular Formula
C16H18N2O7S2
SMILES
CC(=O)OCC1(CS[C@@H]2[C@@H](C(=O)N2C1C(=O)O)NC(=O)CC3=CC=CS3)O
InChI
InChI=1S/C16H18N2O7S2/c1-8(19)25-6-16(24)7-27-14-11(13(21)18(14)12(16)15(22)23)17-10(20)5-9-3-2-4-26-9/h2-4,11-12,14,24H,5-7H2,1H3,(H,17,20)(H,22,23)/t11-,12?,14-,16?/m1/s1
InChIKey
RVNUNDWPDVTGFM-SHOKAGSKSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-3-hydroxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-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

414.05554 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.062816 187.3
[M+Na]+ 437.044758 186.7
[M-H]- 413.048264 187.8
[M+NH4]+ 432.089363 191.8
[M+K]+ 453.018698 187.3
[M+H-H2O]+ 397.052800 175.6
[M+HCOO]- 459.053741 189.4
[M+CH3COO]- 473.069391 219.5
[M+Na-2H]- 435.030206 184.2
[M]+ 414.05499142 198.0
[M]- 414.05608858 198.0
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.