CID 495249

Nsc646844

Structural Information

Molecular Formula
C19H26O4
SMILES
COC1=C(C(=C2C3CCCCCC3CCC(=O)C2=C1)OC)OC
InChI
InChI=1S/C19H26O4/c1-21-16-11-14-15(20)10-9-12-7-5-4-6-8-13(12)17(14)19(23-3)18(16)22-2/h11-13H,4-10H2,1-3H3
InChIKey
CQNXHMBYHAPIAD-UHFFFAOYSA-N
Compound name
1,2,3-trimethoxy-7,7a,8,9,10,11,12,12a-octahydro-6H-benzo[a]heptalen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1831 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19038 174.1
[M+Na]+ 341.17232 180.2
[M-H]- 317.17582 181.4
[M+NH4]+ 336.21692 188.4
[M+K]+ 357.14626 181.8
[M+H-H2O]+ 301.18036 171.9
[M+HCOO]- 363.18130 188.3
[M+CH3COO]- 377.19695 216.4
[M+Na-2H]- 339.15777 175.4
[M]+ 318.18255 171.3
[M]- 318.18365 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.