CID 5487610

Pluracidomycin

Structural Information

Molecular Formula
C9H11NO10S2
SMILES
C[C@@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C9H11NO10S2/c1-3(20-22(17,18)19)6-4-2-5(21(14,15)16)7(9(12)13)10(4)8(6)11/h3-4,6H,2H2,1H3,(H,12,13)(H,14,15,16)(H,17,18,19)/t3-,4+,6-/m0/s1
InChIKey
KSUVJVOKUIADCL-RPDRRWSUSA-N
Compound name
(5R,6R)-7-oxo-3-sulfo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

356.98245 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.98973 178.6
[M+Na]+ 379.97167 176.9
[M+NH4]+ 375.01627 175.5
[M+K]+ 395.94561 179.7
[M-H]- 355.97517 168.2
[M+Na-2H]- 377.95712 171.3
[M]+ 356.98190 174.2
[M]- 356.98300 174.2
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

No patent data available for this compound.