CID 15956539

Schembl13169141

Structural Information

Molecular Formula
C31H46O2
SMILES
C[C@H](CCC[C@H](C)CCC/C(=C/CCC1=CC(=O)C2=CC=CC=C2C1=O)/C)CCCC(C)C
InChI
InChI=1S/C31H46O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27-22-30(32)28-20-6-7-21-29(28)31(27)33/h6-7,18,20-25H,8-17,19H2,1-5H3/b26-18+/t24-,25-/m0/s1
InChIKey
DWYQMASJNQQXEW-GENKBWFXSA-N
Compound name
2-[(E,8S,12S)-4,8,12,16-tetramethylheptadec-3-enyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

450.3498 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.35708 222.0
[M+Na]+ 473.33902 222.6
[M-H]- 449.34252 223.4
[M+NH4]+ 468.38362 231.9
[M+K]+ 489.31296 216.3
[M+H-H2O]+ 433.34706 213.3
[M+HCOO]- 495.34800 234.2
[M+CH3COO]- 509.36365 242.3
[M+Na-2H]- 471.32447 213.7
[M]+ 450.34925 226.1
[M]- 450.35035 226.1
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.