CID 3072578

143407-68-5

Structural Information

Molecular Formula
C20H23ClN2O4S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC(=CC=C4)Cl)C(=O)O)C
InChI
InChI=1S/C20H23ClN2O4S/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)22-18(27)20(8-3-4-9-20)11-6-5-7-12(21)10-11/h5-7,10,13-14,16H,3-4,8-9H2,1-2H3,(H,22,27)(H,25,26)/t13-,14+,16-/m1/s1
InChIKey
JKSIWIYPLDQUQF-IJEWVQPXSA-N
Compound name
(2S,5R,6R)-6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.10672 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.11400 193.3
[M+Na]+ 445.09594 197.7
[M-H]- 421.09944 200.6
[M+NH4]+ 440.14054 204.2
[M+K]+ 461.06988 195.5
[M+H-H2O]+ 405.10398 184.5
[M+HCOO]- 467.10492 198.9
[M+CH3COO]- 481.12057 223.6
[M+Na-2H]- 443.08139 188.8
[M]+ 422.10617 204.0
[M]- 422.10727 204.0
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.