CID 166290

Antibiotic ps 6

Structural Information

Molecular Formula
C14H20N2O4S
SMILES
CC(C)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C
InChI
InChI=1S/C14H20N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h7,9,11H,4-6H2,1-3H3,(H,15,17)(H,19,20)/t9-,11-/m1/s1
InChIKey
SUMQHCXEWHRKGG-MWLCHTKSSA-N
Compound name
(5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

17
Patents

312.11438 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12166 174.4
[M+Na]+ 335.10360 177.4
[M-H]- 311.10710 175.4
[M+NH4]+ 330.14820 183.2
[M+K]+ 351.07754 178.2
[M+H-H2O]+ 295.11164 162.3
[M+HCOO]- 357.11258 184.9
[M+CH3COO]- 371.12823 210.3
[M+Na-2H]- 333.08905 168.8
[M]+ 312.11383 186.5
[M]- 312.11493 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe