CID 3072600

143433-71-0

Structural Information

Molecular Formula
C22H23BrN2O6S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC(=CC=C4)Br)SC1)C(=O)O
InChI
InChI=1S/C22H23BrN2O6S/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(7-2-3-8-22)14-5-4-6-15(23)9-14/h4-6,9,16,19H,2-3,7-8,10-11H2,1H3,(H,24,30)(H,28,29)/t16-,19-/m1/s1
InChIKey
VUFLJRPGCOMYPI-VQIMIIECSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-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

522.046 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.05328 202.0
[M+Na]+ 545.03522 196.2
[M+NH4]+ 540.07982 200.8
[M+K]+ 561.00916 198.8
[M-H]- 521.03872 199.4
[M+Na-2H]- 543.02067 199.8
[M]+ 522.04545 198.3
[M]- 522.04655 198.3
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.