CID 441581

Ranunculin

Structural Information

Molecular Formula
C11H16O8
SMILES
C1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1
InChIKey
TYWXNGXVSZRXNA-NVZSGMJQSA-N
Compound name
(2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

110
Patents

276.0845 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.09178 156.6
[M+Na]+ 299.07372 162.5
[M-H]- 275.07722 159.5
[M+NH4]+ 294.11832 169.1
[M+K]+ 315.04766 162.7
[M+H-H2O]+ 259.08176 151.5
[M+HCOO]- 321.08270 170.6
[M+CH3COO]- 335.09835 188.4
[M+Na-2H]- 297.05917 157.4
[M]+ 276.08395 156.7
[M]- 276.08505 156.7
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