CID 44144520

Pluracidomycin

Structural Information

Molecular Formula
C9H11NO10S2
SMILES
C[C@@H](C1[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-ZZVBZORRSA-N
Compound name
(5R)-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

2
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 167.4
[M+Na]+ 379.97167 169.2
[M-H]- 355.97517 164.9
[M+NH4]+ 375.01627 171.8
[M+K]+ 395.94561 171.1
[M+H-H2O]+ 339.97971 157.0
[M+HCOO]- 401.98065 169.4
[M+CH3COO]- 415.99630 203.1
[M+Na-2H]- 377.95712 167.9
[M]+ 356.98190 181.0
[M]- 356.98300 181.0
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