CID 3072592

143407-75-4

Structural Information

Molecular Formula
C20H21BrN2O4S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC=C(C=C4)Br)SC1)C(=O)O
InChI
InChI=1S/C20H21BrN2O4S/c1-11-10-28-17-14(16(24)23(17)15(11)18(25)26)22-19(27)20(8-2-3-9-20)12-4-6-13(21)7-5-12/h4-7,14,17H,2-3,8-10H2,1H3,(H,22,27)(H,25,26)/t14-,17-/m1/s1
InChIKey
XLMQALRQBZMMOR-RHSMWYFYSA-N
Compound name
(6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-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

464.04053 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.04781 185.1
[M+Na]+ 487.02975 190.7
[M-H]- 463.03325 193.8
[M+NH4]+ 482.07435 193.7
[M+K]+ 503.00369 182.4
[M+H-H2O]+ 447.03779 179.3
[M+HCOO]- 509.03873 192.6
[M+CH3COO]- 523.05438 227.7
[M+Na-2H]- 485.01520 183.9
[M]+ 464.03998 210.0
[M]- 464.04108 210.0
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.