CID 3072596

143407-77-6

Structural Information

Molecular Formula
C22H23ClN2O6S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC=C(C=C4)Cl)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(8-2-3-9-22)14-4-6-15(23)7-5-14/h4-7,16,19H,2-3,8-11H2,1H3,(H,24,30)(H,28,29)/t16-,19-/m1/s1
InChIKey
KTOIAIVSMWVHDP-VQIMIIECSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[[1-(4-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 204.5
[M+Na]+ 501.08575 207.7
[M+NH4]+ 496.13035 206.4
[M+K]+ 517.05969 203.8
[M-H]- 477.08925 203.2
[M+Na-2H]- 499.07120 205.1
[M]+ 478.09598 203.7
[M]- 478.09708 203.7
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.