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

literature stripe

Patent stripe

patents stripe