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]+ 475.181016 196.4
[M+Na]+ 497.162958 203.8
[M-H]- 473.166464 199.5
[M+NH4]+ 492.207563 202.1
[M+K]+ 513.136898 205.0
[M+H-H2O]+ 457.171000 195.7
[M+HCOO]- 519.171941 193.1
[M+CH3COO]- 533.187591 230.4
[M+Na-2H]- 495.148406 212.1
[M]+ 474.17319142 203.4
[M]- 474.17428858 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

patents stripe