CID 3072604

143433-73-2

Structural Information

Molecular Formula
C22H23ClN2O6S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC=CC=C4Cl)SC1)C(=O)O
InChI
InChI=1S/C22H23ClN2O6S/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(8-4-5-9-22)14-6-2-3-7-15(14)23/h2-3,6-7,16,19H,4-5,8-11H2,1H3,(H,24,30)(H,28,29)/t16-,19-/m1/s1
InChIKey
CGWUERFFNKRFSQ-VQIMIIECSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[[1-(2-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-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

478.09653 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.10381 203.6
[M+Na]+ 501.08575 205.2
[M-H]- 477.08925 209.6
[M+NH4]+ 496.13035 207.7
[M+K]+ 517.05969 204.6
[M+H-H2O]+ 461.09379 191.7
[M+HCOO]- 523.09473 207.0
[M+CH3COO]- 537.11038 233.8
[M+Na-2H]- 499.07120 198.8
[M]+ 478.09598 215.0
[M]- 478.09708 215.0
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.