CID 3072582

143407-70-9

Structural Information

Molecular Formula
C20H23BrN2O4S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC(=CC=C4)Br)C(=O)O)C
InChI
InChI=1S/C20H23BrN2O4S/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
MNEPZFDTSCDMST-IJEWVQPXSA-N
Compound name
(2S,5R,6R)-6-[[1-(3-bromophenyl)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

466.05618 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.06346 196.0
[M+Na]+ 489.04540 189.9
[M+NH4]+ 484.09000 197.2
[M+K]+ 505.01934 191.7
[M-H]- 465.04890 193.7
[M+Na-2H]- 487.03085 194.7
[M]+ 466.05563 192.6
[M]- 466.05673 192.6
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.