CID 3072588

143407-73-2

Structural Information

Molecular Formula
C20H21ClN2O4S
SMILES
CC1=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/C20H21ClN2O4S/c1-11-10-28-17-14(16(24)23(17)15(11)18(25)26)22-19(27)20(8-2-3-9-20)12-4-6-13(21)7-5-12/h4-7,14,17H,2-3,8-10H2,1H3,(H,22,27)(H,25,26)/t14-,17-/m1/s1
InChIKey
IGVWTPDCANXYAB-RHSMWYFYSA-N
Compound name
(6R,7R)-7-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-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

420.09106 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09834 190.5
[M+Na]+ 443.08028 195.5
[M+NH4]+ 438.12488 194.4
[M+K]+ 459.05422 190.3
[M-H]- 419.08378 190.7
[M+Na-2H]- 441.06573 192.7
[M]+ 420.09051 190.6
[M]- 420.09161 190.6
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.