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 172.0
[M+Na]+ 331.15160 178.4
[M-H]- 307.15510 175.4
[M+NH4]+ 326.19620 188.3
[M+K]+ 347.12554 176.6
[M+H-H2O]+ 291.15964 167.3
[M+HCOO]- 353.16058 187.2
[M+CH3COO]- 367.17623 206.7
[M+Na-2H]- 329.13705 169.1
[M]+ 308.16183 174.6
[M]- 308.16293 174.6
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.