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]+ 403.196276 191.1
[M+Na]+ 425.178218 192.9
[M-H]- 401.181724 188.5
[M+NH4]+ 420.222823 197.9
[M+K]+ 441.152158 192.5
[M+H-H2O]+ 385.186260 185.4
[M+HCOO]- 447.187201 199.1
[M+CH3COO]- 461.202851 216.6
[M+Na-2H]- 423.163666 186.7
[M]+ 402.18845142 193.0
[M]- 402.18954858 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.