CID 3072606

143433-74-3

Structural Information

Molecular Formula
C22H23BrN2O6S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC=CC=C4Br)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(8-4-5-9-22)14-6-2-3-7-15(14)23/h2-3,6-7,16,19H,4-5,8-11H2,1H3,(H,24,30)(H,28,29)/t16-,19-/m1/s1
InChIKey
SUCMHNYUQLOHON-VQIMIIECSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[[1-(2-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 197.4
[M+Na]+ 545.03522 200.7
[M-H]- 521.03872 205.3
[M+NH4]+ 540.07982 203.0
[M+K]+ 561.00916 193.8
[M+H-H2O]+ 505.04326 191.0
[M+HCOO]- 567.04420 203.4
[M+CH3COO]- 581.05985 236.7
[M+Na-2H]- 543.02067 195.0
[M]+ 522.04545 223.8
[M]- 522.04655 223.8
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.