CID 9978650

8-o-acetylharpagide

Structural Information

Molecular Formula
C17H26O11
SMILES
CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C
InChI
InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
InChIKey
CAFTUQNGDROXEZ-XBDCZORHSA-N
Compound name
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

306
Patents

406.14752 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.15480 185.7
[M+Na]+ 429.13674 189.6
[M+NH4]+ 424.18134 190.0
[M+K]+ 445.11068 189.7
[M-H]- 405.14024 184.5
[M+Na-2H]- 427.12219 183.3
[M]+ 406.14697 185.3
[M]- 406.14807 185.3
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