CID 456854

A 121

Structural Information

Molecular Formula
C18H30O5
SMILES
CC(C(C(C(=O)CC1(C=COC1(C)C(C)(C)C=C)C)O)OC)O
InChI
InChI=1S/C18H30O5/c1-8-16(3,4)18(6)17(5,9-10-23-18)11-13(20)14(21)15(22-7)12(2)19/h8-10,12,14-15,19,21H,1,11H2,2-7H3
InChIKey
BSIAHHIPMGVHJM-UHFFFAOYSA-N
Compound name
1-[2,3-dimethyl-2-(2-methylbut-3-en-2-yl)furan-3-yl]-3,5-dihydroxy-4-methoxyhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

326.20932 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 176.7
[M+Na]+ 349.19854 180.8
[M-H]- 325.20204 177.5
[M+NH4]+ 344.24314 193.7
[M+K]+ 365.17248 181.0
[M+H-H2O]+ 309.20658 174.4
[M+HCOO]- 371.20752 189.5
[M+CH3COO]- 385.22317 206.5
[M+Na-2H]- 347.18399 176.4
[M]+ 326.20877 180.1
[M]- 326.20987 180.1
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