CID 170455213

(6r,7r)-3-[(2-hydroxyacetyl)oxymethyl]-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
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)COC(=O)CO
InChI
InChI=1S/C16H16N2O7S2/c19-5-11(21)25-6-8-7-27-15-12(14(22)18(15)13(8)16(23)24)17-10(20)4-9-2-1-3-26-9/h1-3,12,15,19H,4-7H2,(H,17,20)(H,23,24)/t12-,15-/m1/s1
InChIKey
MWYJXLRRMCZIGU-IUODEOHRSA-N
Compound name
(6R,7R)-3-[(2-hydroxyacetyl)oxymethyl]-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

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.047176 186.1
[M+Na]+ 435.029118 185.8
[M-H]- 411.032624 187.1
[M+NH4]+ 430.073723 189.0
[M+K]+ 451.003058 186.0
[M+H-H2O]+ 395.037160 172.7
[M+HCOO]- 457.038101 189.8
[M+CH3COO]- 471.053751 219.6
[M+Na-2H]- 433.014566 181.8
[M]+ 412.03935142 197.5
[M]- 412.04044858 197.5
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.