CID 3072584

143407-71-0

Structural Information

Molecular Formula
C20H23BrN2O4S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC=C(C=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(9-3-4-10-20)11-5-7-12(21)8-6-11/h5-8,13-14,16H,3-4,9-10H2,1-2H3,(H,22,27)(H,25,26)/t13-,14+,16-/m1/s1
InChIKey
VNHZCQYMBYNQJF-IJEWVQPXSA-N
Compound name
(2S,5R,6R)-6-[[1-(4-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 187.3
[M+Na]+ 489.04540 193.8
[M-H]- 465.04890 196.8
[M+NH4]+ 484.09000 199.6
[M+K]+ 505.01934 185.7
[M+H-H2O]+ 449.05344 184.2
[M+HCOO]- 511.05438 195.7
[M+CH3COO]- 525.07003 227.2
[M+Na-2H]- 487.03085 185.5
[M]+ 466.05563 213.6
[M]- 466.05673 213.6
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.