CID 155017

68151-08-6

Structural Information

Molecular Formula
C20H20O
SMILES
C1CC2=C3C(=C4CCCC(=O)C4=C5C3=C(CCC5)C=C2)C1
InChI
InChI=1S/C20H20O/c21-17-9-3-7-15-14-6-1-4-12-10-11-13-5-2-8-16(20(15)17)19(13)18(12)14/h10-11H,1-9H2
InChIKey
UIJOUFUKJPLQEK-UHFFFAOYSA-N
Compound name
2,3,6,7,8,10,11,12-octahydro-1H-benzo[e]pyren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

276.15143 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.15871 161.2
[M+Na]+ 299.14065 166.1
[M-H]- 275.14415 165.1
[M+NH4]+ 294.18525 181.0
[M+K]+ 315.11459 159.8
[M+H-H2O]+ 259.14869 152.2
[M+HCOO]- 321.14963 172.3
[M+CH3COO]- 335.16528 170.8
[M+Na-2H]- 297.12610 167.0
[M]+ 276.15088 156.2
[M]- 276.15198 156.2
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

patents stripe