CID 3483298

Prochamazulene

Structural Information

Molecular Formula
C17H22O5
SMILES
CC1C2C(CC(=C3C=CC(C3C2OC1=O)(C)O)C)OC(=O)C
InChI
InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3
InChIKey
SYTRJRUSWMMZLV-UHFFFAOYSA-N
Compound name
(9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

447
Patents

306.14673 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15401 167.1
[M+Na]+ 329.13595 173.9
[M+NH4]+ 324.18055 174.3
[M+K]+ 345.10989 173.4
[M-H]- 305.13945 167.6
[M+Na-2H]- 327.12140 166.9
[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