CID 107795

Miserotoxin

Structural Information

Molecular Formula
C9H17NO8
SMILES
C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1
InChIKey
JDJSHLXEHWCLEP-SYHAXYEDSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

13
Patents

267.09543 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10271 154.8
[M+Na]+ 290.08465 162.2
[M+NH4]+ 285.12925 158.5
[M+K]+ 306.05859 163.9
[M-H]- 266.08815 154.3
[M+Na-2H]- 288.07010 153.2
[M]+ 267.09488 154.9
[M]- 267.09598 154.9
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