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 191.0
[M+Na]+ 443.08028 194.6
[M-H]- 419.08378 197.5
[M+NH4]+ 438.12488 198.0
[M+K]+ 459.05422 192.5
[M+H-H2O]+ 403.08832 179.3
[M+HCOO]- 465.08926 195.6
[M+CH3COO]- 479.10491 224.1
[M+Na-2H]- 441.06573 187.2
[M]+ 420.09051 200.4
[M]- 420.09161 200.4
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.