CID 85227631

4-megastigmene-6a,9r-diol 9-[apiosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C24H42O11
SMILES
CC1=CCCC(C1(CCC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)(C)C
InChI
InChI=1S/C24H42O11/c1-13-6-5-8-22(3,4)24(13,31)9-7-14(2)34-20-18(28)17(27)16(26)15(35-20)10-32-21-19(29)23(30,11-25)12-33-21/h6,14-21,25-31H,5,7-12H2,1-4H3
InChIKey
QWCOEYNCDIXGMI-UHFFFAOYSA-N
Compound name
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yloxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.2727 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.27998 214.1
[M+Na]+ 529.26192 215.6
[M-H]- 505.26542 214.9
[M+NH4]+ 524.30652 221.2
[M+K]+ 545.23586 217.1
[M+H-H2O]+ 489.26996 211.3
[M+HCOO]- 551.27090 215.2
[M+CH3COO]- 565.28655 231.6
[M+Na-2H]- 527.24737 210.9
[M]+ 506.27215 214.9
[M]- 506.27325 214.9
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

No patent data available for this compound.