CID 75528891

Inulicin

Structural Information

Molecular Formula
C17H24O5
SMILES
CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCOC(=O)C
InChI
InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16+/m0/s1
InChIKey
QKUFZFLZBUSEHN-CZLJMHDISA-N
Compound name
[(4S)-4-[(3aS,4S,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

0
Patents

308.16238 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16966 172.3
[M+Na]+ 331.15160 180.5
[M+NH4]+ 326.19620 177.6
[M+K]+ 347.12554 178.7
[M-H]- 307.15510 172.4
[M+Na-2H]- 329.13705 170.5
[M]+ 308.16183 173.1
[M]- 308.16293 173.1
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

No patent data available for this compound.