CID 12314746

(3s)-3-hydroxy-2,2,5,7-tetramethyl-6-[2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3h-inden-1-one

Structural Information

Molecular Formula
C21H30O8
SMILES
CC1=CC2=C(C(=C1CCOC3C(C(C(C(O3)CO)O)O)O)C)C(=O)C(C2O)(C)C
InChI
InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3
InChIKey
TUGWHBZURNWRDG-UHFFFAOYSA-N
Compound name
3-hydroxy-2,2,5,7-tetramethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

410.19406 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20134 195.2
[M+Na]+ 433.18328 203.4
[M+NH4]+ 428.22788 200.0
[M+K]+ 449.15722 201.2
[M-H]- 409.18678 195.6
[M+Na-2H]- 431.16873 193.6
[M]+ 410.19351 196.2
[M]- 410.19461 196.2
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