CID 5459896

Cykazine

Structural Information

Molecular Formula
C8H16N2O7
SMILES
C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-]
InChI
InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1
InChIKey
YHLRMABUJXBLCK-LBCXAKKBSA-N
Compound name
(Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino]azanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

79
References

94
Patents

252.09575 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10303 150.4
[M+Na]+ 275.08497 154.8
[M-H]- 251.08847 150.5
[M+NH4]+ 270.12957 163.2
[M+K]+ 291.05891 150.7
[M+H-H2O]+ 235.09301 149.0
[M+HCOO]- 297.09395 168.5
[M+CH3COO]- 311.10960 183.1
[M+Na-2H]- 273.07042 155.4
[M]+ 252.09520 147.4
[M]- 252.09630 147.4
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

No patent data available for this compound.