CID 15463587

Lumequoylacetone

Structural Information

Molecular Formula
C33H62O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C
InChI
InChI=1S/C33H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33(35)31-32(2)34/h10-11H,3-9,12-31H2,1-2H3/b11-10-
InChIKey
PYQSSJXHPITMSX-KHPPLWFESA-N
Compound name
(Z)-tritriacont-24-ene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.47498 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.48226 237.3
[M+Na]+ 513.46420 244.8
[M-H]- 489.46770 221.7
[M+NH4]+ 508.50880 238.0
[M+K]+ 529.43814 244.6
[M+H-H2O]+ 473.47224 232.7
[M+HCOO]- 535.47318 244.8
[M+CH3COO]- 549.48883 249.4
[M+Na-2H]- 511.44965 224.0
[M]+ 490.47443 238.2
[M]- 490.47553 238.2
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

No patent data available for this compound.