CID 170455933

(6r,7r)-3-(acetyloxymethyl)-8-oxo-7-[[2-(1-oxothiophen-2-yl)acetyl]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=O)SC1)C(=O)O
InChI
InChI=1S/C16H16N2O7S2/c1-8(19)25-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-27(10)24/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-,27?/m1/s1
InChIKey
VJODODZUOUGREM-YCHFHVTJSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(1-oxothiophen-2-yl)acetyl]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

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.047176 186.6
[M+Na]+ 435.029118 187.7
[M-H]- 411.032624 189.2
[M+NH4]+ 430.073723 190.3
[M+K]+ 451.003058 188.0
[M+H-H2O]+ 395.037160 173.3
[M+HCOO]- 457.038101 191.7
[M+CH3COO]- 471.053751 222.3
[M+Na-2H]- 433.014566 181.8
[M]+ 412.03935142 199.4
[M]- 412.04044858 199.4
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.