CID 43589

Antibiotic a 32390a

Structural Information

Molecular Formula
C18H24N2O8
SMILES
CC(=C(C(=O)OCC(C(C(C(COC(=O)C(=C(C)C)[N+]#[C-])O)O)O)O)[N+]#[C-])C
InChI
InChI=1S/C18H24N2O8/c1-9(2)13(19-5)17(25)27-7-11(21)15(23)16(24)12(22)8-28-18(26)14(20-6)10(3)4/h11-12,15-16,21-24H,7-8H2,1-4H3
InChIKey
YEMJVHOPMVQUGS-UHFFFAOYSA-N
Compound name
[2,3,4,5-tetrahydroxy-6-(2-isocyano-3-methylbut-2-enoyl)oxyhexyl] 2-isocyano-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

396.15326 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16054 253.8
[M+Na]+ 419.14248 256.7
[M-H]- 395.14598 256.9
[M+NH4]+ 414.18708 258.8
[M+K]+ 435.11642 257.7
[M+H-H2O]+ 379.15052 244.4
[M+HCOO]- 441.15146 247.7
[M+CH3COO]- 455.16711 220.5
[M+Na-2H]- 417.12793 249.7
[M]+ 396.15271 246.8
[M]- 396.15381 246.8
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.