CID 627631

(3s)-4beta-acetoxy-3,3abeta,4,5,9abeta,9balpha-hexahydro-3beta,6,9-trimethylazuleno[4,5-b]furan-2,7-dione

Structural Information

Molecular Formula
C17H20O5
SMILES
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)OC(=O)C
InChI
InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3
InChIKey
QONYNSMAVSRIRD-UHFFFAOYSA-N
Compound name
(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

304.13107 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13835 168.8
[M+Na]+ 327.12029 176.4
[M+NH4]+ 322.16489 174.7
[M+K]+ 343.09423 177.2
[M-H]- 303.12379 169.6
[M+Na-2H]- 325.10574 167.2
[M]+ 304.13052 169.8
[M]- 304.13162 169.8
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