CID 75144768

Chebi:185092

Structural Information

Molecular Formula
C27H44O16
SMILES
CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3
InChIKey
AKTRFOPOAKDICT-UHFFFAOYSA-N
Compound name
[6-hydroxy-7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

624.26294 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.27022 239.8
[M+Na]+ 647.25216 240.1
[M+NH4]+ 642.29676 239.3
[M+K]+ 663.22610 244.3
[M-H]- 623.25566 232.3
[M+Na-2H]- 645.23761 254.8
[M]+ 624.26239 237.4
[M]- 624.26349 237.4
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.