CID 28032

Showdomycin

Structural Information

Molecular Formula
C9H11NO6
SMILES
C1=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H11NO6/c11-2-4-6(13)7(14)8(16-4)3-1-5(12)10-9(3)15/h1,4,6-8,11,13-14H,2H2,(H,10,12,15)/t4-,6-,7-,8+/m1/s1
InChIKey
FFLUMYXAPXARJP-JBBNEOJLSA-N
Compound name
3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

54
References

963
Patents

229.05864 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.06592 146.1
[M+Na]+ 252.04786 154.1
[M-H]- 228.05136 147.7
[M+NH4]+ 247.09246 162.4
[M+K]+ 268.02180 151.9
[M+H-H2O]+ 212.05590 141.6
[M+HCOO]- 274.05684 162.4
[M+CH3COO]- 288.07249 178.9
[M+Na-2H]- 250.03331 145.2
[M]+ 229.05809 143.6
[M]- 229.05919 143.6
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