CID 171120082

Diffusoside c

Structural Information

Molecular Formula
C20H30O12
SMILES
C[C@@H](CO[C@@H]1C=C([C@H]2[C@@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC)CO)O
InChI
InChI=1S/C20H30O12/c1-8(23)6-29-11-3-9(4-21)13-14(11)10(18(27)28-2)7-30-19(13)32-20-17(26)16(25)15(24)12(5-22)31-20/h3,7-8,11-17,19-26H,4-6H2,1-2H3/t8-,11+,12+,13-,14+,15+,16-,17+,19-,20-/m0/s1
InChIKey
GJMJRPLSZYINRT-LIMUJUAMSA-N
Compound name
methyl (1S,4aR,5R,7aR)-7-(hydroxymethyl)-5-[(2S)-2-hydroxypropoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.17374 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.18102 201.1
[M+Na]+ 485.16296 202.8
[M-H]- 461.16646 201.5
[M+NH4]+ 480.20756 205.4
[M+K]+ 501.13690 205.0
[M+H-H2O]+ 445.17100 195.4
[M+HCOO]- 507.17194 205.5
[M+CH3COO]- 521.18759 226.3
[M+Na-2H]- 483.14841 196.1
[M]+ 462.17319 204.2
[M]- 462.17429 204.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.