CID 72791584

9,13-dihydroxy-4-megastigmen-3-one 9-glucoside

Structural Information

Molecular Formula
C19H32O8
SMILES
CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3
InChIKey
ZZFQYZCZBBRLTI-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-5,5-dimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

388.20972 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.216996 190.8
[M+Na]+ 411.198938 194.4
[M-H]- 387.202444 190.8
[M+NH4]+ 406.243543 200.0
[M+K]+ 427.172878 193.2
[M+H-H2O]+ 371.206980 185.3
[M+HCOO]- 433.207921 198.2
[M+CH3COO]- 447.223571 214.1
[M+Na-2H]- 409.184386 186.7
[M]+ 388.20917142 190.0
[M]- 388.21026858 190.0
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