CID 170456034

(6r,7r)-3-(acetyloxymethyl)-4-hydroxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C16H16N2O7S2
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1O)C(=O)O
InChI
InChI=1S/C16H16N2O7S2/c1-7(19)25-6-9-12(15(22)23)18-13(21)11(14(18)27-16(9)24)17-10(20)5-8-3-2-4-26-8/h2-4,11,14,16,24H,5-6H2,1H3,(H,17,20)(H,22,23)/t11-,14-,16?/m1/s1
InChIKey
WKNWQZSAKOPAOR-FPZHHAFBSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-4-hydroxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-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

412.0399 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.047176 186.8
[M+Na]+ 435.029118 187.1
[M-H]- 411.032624 188.0
[M+NH4]+ 430.073723 189.8
[M+K]+ 451.003058 187.3
[M+H-H2O]+ 395.037160 173.6
[M+HCOO]- 457.038101 190.3
[M+CH3COO]- 471.053751 220.9
[M+Na-2H]- 433.014566 181.8
[M]+ 412.03935142 198.5
[M]- 412.04044858 198.5
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.