CID 131752331

5a,6a-epoxy-7e-megastigmene-3b,9e-diol 9-glucoside

Structural Information

Molecular Formula
C19H32O8
SMILES
CC(/C=C/C12C(CC(CC1(O2)C)O)(C)C)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+
InChIKey
RIUMIKAUMHZQMP-AATRIKPKSA-N
Compound name
2-(hydroxymethyl)-6-[(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

388.20972 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.216996 185.2
[M+Na]+ 411.198938 191.9
[M-H]- 387.202444 187.8
[M+NH4]+ 406.243543 193.8
[M+K]+ 427.172878 192.4
[M+H-H2O]+ 371.206980 183.3
[M+HCOO]- 433.207921 188.9
[M+CH3COO]- 447.223571 214.4
[M+Na-2H]- 409.184386 187.4
[M]+ 388.20917142 189.7
[M]- 388.21026858 189.7
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