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]+ 309.169656 172.0
[M+Na]+ 331.151598 178.4
[M-H]- 307.155104 175.4
[M+NH4]+ 326.196203 188.3
[M+K]+ 347.125538 176.6
[M+H-H2O]+ 291.159640 167.3
[M+HCOO]- 353.160581 187.2
[M+CH3COO]- 367.176231 206.7
[M+Na-2H]- 329.137046 169.1
[M]+ 308.16183142 174.6
[M]- 308.16292858 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.