CID 131752917

D-linalool 3-(6''-malonylglucoside)

Structural Information

Molecular Formula
C19H30O9
SMILES
CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(=O)O)O)O)O)C
InChI
InChI=1S/C19H30O9/c1-5-19(4,8-6-7-11(2)3)28-18-17(25)16(24)15(23)12(27-18)10-26-14(22)9-13(20)21/h5,7,12,15-18,23-25H,1,6,8-10H2,2-4H3,(H,20,21)
InChIKey
CPXNGRILBNEVQL-UHFFFAOYSA-N
Compound name
3-[[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.189 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.19628 191.1
[M+Na]+ 425.17822 192.9
[M-H]- 401.18172 188.5
[M+NH4]+ 420.22282 197.9
[M+K]+ 441.15216 192.5
[M+H-H2O]+ 385.18626 185.4
[M+HCOO]- 447.18720 199.1
[M+CH3COO]- 461.20285 216.6
[M+Na-2H]- 423.16367 186.7
[M]+ 402.18845 193.0
[M]- 402.18955 193.0
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

No patent data available for this compound.