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]+ 319.190376 174.1
[M+Na]+ 341.172318 180.2
[M-H]- 317.175824 181.4
[M+NH4]+ 336.216923 188.4
[M+K]+ 357.146258 181.8
[M+H-H2O]+ 301.180360 171.9
[M+HCOO]- 363.181301 188.3
[M+CH3COO]- 377.196951 216.4
[M+Na-2H]- 339.157766 175.4
[M]+ 318.18255142 171.3
[M]- 318.18364858 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.