CID 131752003

Achillicin

Structural Information

Molecular Formula
C17H22O5
SMILES
CC1C2C(CC(C3=CCC(=C3C2OC1=O)C)(C)O)OC(=O)C
InChI
InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h6,9,12,14-15,20H,5,7H2,1-4H3
InChIKey
ZPTLTKQKVWFFNY-UHFFFAOYSA-N
Compound name
(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

306.14673 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15401 167.5
[M+Na]+ 329.13595 175.2
[M-H]- 305.13945 174.2
[M+NH4]+ 324.18055 187.6
[M+K]+ 345.10989 175.6
[M+H-H2O]+ 289.14399 165.4
[M+HCOO]- 351.14493 183.3
[M+CH3COO]- 365.16058 205.5
[M+Na-2H]- 327.12140 166.8
[M]+ 306.14618 168.1
[M]- 306.14728 168.1
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