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]+ 387.13732 188.3
[M+Na]+ 409.11926 191.9
[M+NH4]+ 404.16386 191.8
[M+K]+ 425.09320 187.3
[M-H]- 385.12276 188.3
[M+Na-2H]- 407.10471 190.2
[M]+ 386.12949 187.8
[M]- 386.13059 187.8
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.