CID 131752012

Linalool 3,7-oxide beta-primeveroside

Structural Information

Molecular Formula
C21H36O11
SMILES
CC1(C(CCC(O1)(C)C=C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C
InChI
InChI=1S/C21H36O11/c1-5-21(4)7-6-12(20(2,3)32-21)31-19-17(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
UXVKRHYINVOVAM-UHFFFAOYSA-N
Compound name
2-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy-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

0
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 208.8
[M+Na]+ 487.21499 210.9
[M-H]- 463.21849 211.5
[M+NH4]+ 482.25959 213.1
[M+K]+ 503.18893 213.4
[M+H-H2O]+ 447.22303 203.0
[M+HCOO]- 509.22397 208.9
[M+CH3COO]- 523.23962 227.5
[M+Na-2H]- 485.20044 206.2
[M]+ 464.22522 207.2
[M]- 464.22632 207.2
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.