CID 165362862

Nivalenol-3-glucoside

Structural Information

Molecular Formula
C21H30O12
SMILES
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)CO
InChI
InChI=1S/C21H30O12/c1-7-3-9-20(5-23,15(28)10(7)24)19(2)16(29)14(17(32-9)21(19)6-30-21)33-18-13(27)12(26)11(25)8(4-22)31-18/h3,8-9,11-18,22-23,25-29H,4-6H2,1-2H3/t8-,9-,11-,12+,13-,14-,15-,16-,17-,18+,19-,20-,21+/m1/s1
InChIKey
PZTOGTVTHICCFS-MCURVQOZSA-N
Compound name
(1S,2R,3S,7R,9R,10R,11S,12S)-3,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

474.17374 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.18102 196.4
[M+Na]+ 497.16296 203.8
[M-H]- 473.16646 199.5
[M+NH4]+ 492.20756 202.1
[M+K]+ 513.13690 205.0
[M+H-H2O]+ 457.17100 195.7
[M+HCOO]- 519.17194 193.1
[M+CH3COO]- 533.18759 230.4
[M+Na-2H]- 495.14841 212.1
[M]+ 474.17319 203.4
[M]- 474.17429 203.4
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.