CID 3065462

Brn 5656395

Structural Information

Molecular Formula
C20H22N2O4S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC=CC=C4)SC1)C(=O)O
InChI
InChI=1S/C20H22N2O4S/c1-12-11-27-17-14(16(23)22(17)15(12)18(24)25)21-19(26)20(9-5-6-10-20)13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3,(H,21,26)(H,24,25)/t14-,17-/m1/s1
InChIKey
AIWZOOCGVSNWIT-RHSMWYFYSA-N
Compound name
(6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-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

386.13004 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.137316 188.1
[M+Na]+ 409.119258 190.1
[M-H]- 385.122764 194.4
[M+NH4]+ 404.163863 195.2
[M+K]+ 425.093198 189.4
[M+H-H2O]+ 369.127300 175.2
[M+HCOO]- 431.128241 197.0
[M+CH3COO]- 445.143891 219.5
[M+Na-2H]- 407.104706 184.9
[M]+ 386.12949142 194.9
[M]- 386.13058858 194.9
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.