CID 170455156

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

Structural Information

Molecular Formula
C16H16N2O7S2
SMILES
CC(=O)OCC1=C([N+]2([C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)[O-])C(=O)O
InChI
InChI=1S/C16H16N2O7S2/c1-8(19)25-6-9-7-27-15-12(14(21)18(15,24)13(9)16(22)23)17-11(20)5-10-3-2-4-26-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-,18?/m1/s1
InChIKey
MIJFCPMXNIKCKO-PYKVHREBSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azoniabicyclo[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

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.047176 183.8
[M+Na]+ 435.029118 183.2
[M-H]- 411.032624 184.7
[M+NH4]+ 430.073723 188.2
[M+K]+ 451.003058 178.4
[M+H-H2O]+ 395.037160 175.8
[M+HCOO]- 457.038101 187.5
[M+CH3COO]- 471.053751 209.9
[M+Na-2H]- 433.014566 183.7
[M]+ 412.03935142 191.7
[M]- 412.04044858 191.7
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.