CID 162898

Antibiotic a 30641

Structural Information

Molecular Formula
C12H9ClN2O5S2
SMILES
CON1[C@@H]2C(=O)NC3(C1=O)[C@H](C4=CC(=C(C=C4O3)O)Cl)SS2
InChI
InChI=1S/C12H9ClN2O5S2/c1-19-15-10-9(17)14-12(11(15)18)8(21-22-10)4-2-5(13)6(16)3-7(4)20-12/h2-3,8,10,16H,1H3,(H,14,17)/t8-,10-,12?/m0/s1
InChIKey
NVCJFEMWTAVKAU-KWHPKRGUSA-N
Compound name
(9S,12S)-6-chloro-5-hydroxy-13-methoxy-2-oxa-10,11-dithia-13,15-diazatetracyclo[10.2.2.01,9.03,8]hexadeca-3,5,7-triene-14,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

359.96414 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.97142 165.1
[M+Na]+ 382.95336 170.1
[M+NH4]+ 377.99796 171.7
[M+K]+ 398.92730 166.4
[M-H]- 358.95686 162.7
[M+Na-2H]- 380.93881 162.5
[M]+ 359.96359 166.0
[M]- 359.96469 166.0
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

patents stripe