CID 53463466

Linalool 3,6-oxide primeveroside

Structural Information

Molecular Formula
C21H36O11
SMILES
CC1(CCC(O1)C(C)(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C=C
InChI
InChI=1S/C21H36O11/c1-5-21(4)7-6-12(31-21)20(2,3)32-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3
InChIKey
CXCRZTANOZWBHN-UHFFFAOYSA-N
Compound name
2-[2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-yloxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

464.22577 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.23305 205.7
[M+Na]+ 487.21499 206.7
[M-H]- 463.21849 208.4
[M+NH4]+ 482.25959 209.7
[M+K]+ 503.18893 208.7
[M+H-H2O]+ 447.22303 201.7
[M+HCOO]- 509.22397 206.6
[M+CH3COO]- 523.23962 225.8
[M+Na-2H]- 485.20044 203.1
[M]+ 464.22522 204.5
[M]- 464.22632 204.5
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

patents stripe