CID 25068281

Rosiridin

Structural Information

Molecular Formula
C16H28O7
SMILES
CC(=CC[C@@H](/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)O)C
InChI
InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12+,13+,14-,15+,16+/m0/s1
InChIKey
PBPYEEMQIFDGSQ-MOIFMYGASA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(2E,4S)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

332.1835 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.19078 180.2
[M+Na]+ 355.17272 182.4
[M-H]- 331.17622 176.5
[M+NH4]+ 350.21732 189.4
[M+K]+ 371.14666 180.8
[M+H-H2O]+ 315.18076 174.5
[M+HCOO]- 377.18170 188.3
[M+CH3COO]- 391.19735 201.9
[M+Na-2H]- 353.15817 174.4
[M]+ 332.18295 178.0
[M]- 332.18405 178.0
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